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

C15H11N3O4 — CID 13126007

IUPAC4-hydroxy-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN(O)C(c2ccccc2)=c2cc([N+](=O)[O-])ccc2=N1
InChIInChI=1S/C15H11N3O4/c19-14-9-17(20)15(10-4-2-1-3-5-10)12-8-11(18(21)22)6-7-13(12)16-14/h1-8,20H,9H2
InChIKeyAGNFIHVYYOUKKD-UHFFFAOYSA-N
MW297.27 g/mol
LogP0.60
Rot. Bonds2

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

4-hydroxy-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 13126007) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 4-hydroxy-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-hydroxy-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID13126007
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name4-hydroxy-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN(O)C(c2ccccc2)=c2cc([N+](=O)[O-])ccc2=N1
InChIInChI=1S/C15H11N3O4/c19-14-9-17(20)15(10-4-2-1-3-5-10)12-8-11(18(21)22)6-7-13(12)16-14/h1-8,20H,9H2
InChIKeyAGNFIHVYYOUKKD-UHFFFAOYSA-N
XLogP0.60
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-hydroxy-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

7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-4-hydroxy-3H-1,4-benzodiazepin-2-one
CID 76974618
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
4-hydroxy-N-methyl-5-phenyl-7-(2-trimethylsilylethynyl)-3H-1,4-benzodiazepin-2-imine
CID 21065300
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
3-amino-4-(2-chlorophenyl)-6-nitro-3H-quinolin-2-one
CID 85497510
formic acid;1-nitro-3-phenylbenzene
CID 158057338
6-nitro-3-phenyl-1,2,4-benzotriazine
CID 71332130
2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]-4-nitrophenol
CID 4520619
1-cyclopropyl-5-nitro-2-phenylbenzimidazole
CID 46942056
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-hydroxy-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 13126007) is 4-hydroxy-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-hydroxy-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-hydroxy-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one is O=C1CN(O)C(c2ccccc2)=c2cc([N+](=O)[O-])ccc2=N1.
What is the InChIKey of 4-hydroxy-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is AGNFIHVYYOUKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c19-14-9-17(20)15(10-4-2-1-3-5-10)12-8-11(18(21)22)6-7-13(12)16-14/h1-8,20H,9H2.
What are the key properties of 4-hydroxy-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one?
4-hydroxy-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 297.27 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 13126007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).