1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one

C16H13N3O3 — CID 4496

IUPAC1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyGWUSZQUVEVMBPI-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.41
Rot. Bonds2

About 1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one

1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 4496) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID4496
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyGWUSZQUVEVMBPI-UHFFFAOYSA-N
XLogP2.41
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methyl-7-nitro-5-phenyl-3H-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

Clonazepam
CID 2802
Nitrazepam
CID 4506
Flunitrazepam
CID 3380
7-Aminoflunitrazepam
CID 92294
Norflunitrazepam
CID 520217
7-Aminonitrazepam
CID 78641
ID 690
CID 528222
1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 613843
1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 1108855
7-Acetamidonitrazepam
CID 96190
Meclonazepam
CID 3033985
Ro 5-3438
CID 193319

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 4496) is 1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is GWUSZQUVEVMBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of 1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one?
1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 295.30 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 4496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).