4-methyl-1-(4-nitrophenyl)-5H-2,3-benzodiazepine-7,8-diol

C16H13N3O4 — CID 135691333

IUPAC4-methyl-1-(4-nitrophenyl)-5H-2,3-benzodiazepine-7,8-diol
SMILESCC1=NN=C(c2ccc([N+](=O)[O-])cc2)c2cc(O)c(O)cc2C1
InChIInChI=1S/C16H13N3O4/c1-9-6-11-7-14(20)15(21)8-13(11)16(18-17-9)10-2-4-12(5-3-10)19(22)23/h2-5,7-8,20-21H,6H2,1H3
InChIKeyQYODITYLKYWQEM-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.78
Rot. Bonds2

About 4-methyl-1-(4-nitrophenyl)-5H-2,3-benzodiazepine-7,8-diol

4-methyl-1-(4-nitrophenyl)-5H-2,3-benzodiazepine-7,8-diol (PubChem CID 135691333) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 4-methyl-1-(4-nitrophenyl)-5H-2,3-benzodiazepine-7,8-diol.

Molecular Properties

Compound Name4-methyl-1-(4-nitrophenyl)-5H-2,3-benzodiazepine-7,8-diol
PubChem CID135691333
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name4-methyl-1-(4-nitrophenyl)-5H-2,3-benzodiazepine-7,8-diol
SMILESCC1=NN=C(c2ccc([N+](=O)[O-])cc2)c2cc(O)c(O)cc2C1
InChIInChI=1S/C16H13N3O4/c1-9-6-11-7-14(20)15(21)8-13(11)16(18-17-9)10-2-4-12(5-3-10)19(22)23/h2-5,7-8,20-21H,6H2,1H3
InChIKeyQYODITYLKYWQEM-UHFFFAOYSA-N
XLogP2.78
TPSA108.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methyl-1-(4-nitrophenyl)-5H-2,3-benzodiazepine-7,8-diol 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

N-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]acetamide
CID 18401505
3,5-dimethyl-7-(4-nitrophenyl)-4H-diazepine
CID 71608708
2-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]isoindole-1,3-dione
CID 18401508
4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline
CID 3538
3-methyl-4-(4-nitrophenyl)phenol
CID 118072447
5,6-dimethyl-9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene
CID 10270872
3-(4-chlorophenyl)-2-methyl-5-nitro-1H-indene
CID 46868110
4-methylphenol;4-nitrophenol
CID 68529378
9-bromo-8-methoxy-2,3-dimethyl-6-(4-nitrophenyl)-11H-imidazo[1,2-c][2,3]benzodiazepine
CID 18183147
3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-8-nitro-3,5-dihydro-2-benzazepin-4-one
CID 158830761
ethyl 8,9-dimethoxy-6-(4-nitrophenyl)-11H-[1,2,4]triazolo[4,3-c][2,3]benzodiazepine-3-carboxylate
CID 11732859
5-(4-nitrophenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione
CID 11393673

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-nitrophenyl)-5H-2,3-benzodiazepine-7,8-diol?
The IUPAC name of 4-methyl-1-(4-nitrophenyl)-5H-2,3-benzodiazepine-7,8-diol (CID 135691333) is 4-methyl-1-(4-nitrophenyl)-5H-2,3-benzodiazepine-7,8-diol.
What is the SMILES notation for 4-methyl-1-(4-nitrophenyl)-5H-2,3-benzodiazepine-7,8-diol?
The canonical SMILES for 4-methyl-1-(4-nitrophenyl)-5H-2,3-benzodiazepine-7,8-diol is CC1=NN=C(c2ccc([N+](=O)[O-])cc2)c2cc(O)c(O)cc2C1.
What is the InChIKey of 4-methyl-1-(4-nitrophenyl)-5H-2,3-benzodiazepine-7,8-diol?
The InChIKey is QYODITYLKYWQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-9-6-11-7-14(20)15(21)8-13(11)16(18-17-9)10-2-4-12(5-3-10)19(22)23/h2-5,7-8,20-21H,6H2,1H3.
What are the key properties of 4-methyl-1-(4-nitrophenyl)-5H-2,3-benzodiazepine-7,8-diol?
4-methyl-1-(4-nitrophenyl)-5H-2,3-benzodiazepine-7,8-diol has a molecular weight of 311.30 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-nitrophenyl)-5H-2,3-benzodiazepine-7,8-diol is sourced from PubChem (CID 135691333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).