5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one

C30H20Cl2N6O6 — CID 87845370

IUPAC5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1.O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/2C15H10ClN3O3/c2*16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h2*1-7H,8H2,(H,18,20)
InChIKeyHVZKFUYPRPAHIT-UHFFFAOYSA-N
MW631.43 g/mol
LogP6.08
Rot. Bonds4

About 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one

5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 87845370) has the molecular formula C30H20Cl2N6O6 and a molecular weight of 631.43 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID87845370
Molecular FormulaC30H20Cl2N6O6
Molecular Weight631.43 g/mol
Exact Mass630.08
IUPAC Name5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1.O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/2C15H10ClN3O3/c2*16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h2*1-7H,8H2,(H,18,20)
InChIKeyHVZKFUYPRPAHIT-UHFFFAOYSA-N
XLogP6.08
TPSA169.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.43
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-nitro-5-(2-nitrophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23276342
7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 4506
Nitrazepam sodium
CID 176507617
magnesium;2-[carbamimidoyl(methyl)amino]acetic acid;bis(5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one)
CID 173035965
5-(2-chlorophenyl)-7-nitro-N-(nitrosomethyl)-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 152781710
5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 19865803
5-(2-chlorophenyl)-3-fluoro-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23332704
5-cyclohexa-1,3-dien-1-yl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 154097128
(S)-4a,8a-dihydroquinolin-4-yl-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol;5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 11642959
N'-[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]-N-hydroxymethanimidamide
CID 57285422
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;hydrochloride
CID 163994713
7-methyl-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 59966583

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one (CID 87845370) is 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1.O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1.
What is the InChIKey of 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is HVZKFUYPRPAHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H10ClN3O3/c2*16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h2*1-7H,8H2,(H,18,20).
What are the key properties of 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 631.43 g/mol, XLogP of 6.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 87845370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).