1-(2-nitrophenyl)-1,4-diazepane

1-(2-nitrophenyl)-1,4-diazepane

CAS: 450352-64-4

Formula: C11H15N3O2

SMILES: [O-][N+](=O)C1=C(C=CC=C1)N1CCCNCC1

IUPAC: 1-(2-nitrophenyl)-1,4-diazepane

InChI: InChI=1S/C11H15N3O2/c15-14(16)11-5-2-1-4-10(11)13-8-3-6-12-7-9-13/h1-2,4-5,12H,3,6-9H2

Composition: C (59.71%), H (6.83%), N (18.99%), O (14.46%)

Molar Mass: 221.26

Atom Count: 31

Heavy Atom Count: 16

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	221.116426735
Formal Charge	0
FSP3	0.45
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	KKGIQPLUVKLSNV-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	62.43
Topological Polar Surface Area	58.41
Polarizability	23.34
Ring Count	2
Rotatable Bond Count	2

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