2-(7-Carbamoyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl)acetate

Update Time: 2025-04-25 16:51:01

	Common Name	2-(7-Carbamoyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl)acetate	English Name	2-(7-Carbamoyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl)acetate
	CAS NO.	N/A	Molecular Weight	314.25
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₁₁H₁₄N₄O₇	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	2-(7-Carbamoyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl)acetate

Molecular Formula	C11H14N4O7
Molecular Weight	314.25
Exact Mass	314.08624880
LogP	-2.90
Standard SMILES	NC(=O)C1=CC2([N+](=O)[O-])C[NH+](CC(=O)[O-])CC([N+](=O)[O-])(C1)C2
Canonical SMILES	C1C(=CC2(CC1(C[NH+](C2)CC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C(=O)N
Isomeric SMILES	C1C(=CC2(CC1(C[NH+](C2)CC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C(=O)N
Standard InChI Identifier	InChI=1S/C11H14N4O7/c12-9(18)7-1-10(14(19)20)4-11(2-7,15(21)22)6-13(5-10)3-8(16)17/h1H,2-6H2,(H2,12,18)(H,16,17)
Standard InChI Key	OSIZXDQWOJQCCB-UHFFFAOYSA-N
Compound Complexity	587.00
computational chemistry	Hydrogen Bond Acceptor Count：7 Hydrogen Bond Donor Count：2 Rotatable Bond Count：2 Heavy Atom Count：22 Total Chiral Atom Count：2 Defined Chiral Atom Count：0 Undefined Chiral Atom Count：2 Total Chiral Bond Count：0 Defined Chiral Bond Count：0 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：314.08624880