7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-3H-2,3-benzodiazepine

C16H14ClN3O2 — CID 11023487

IUPAC7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-3H-2,3-benzodiazepine
SMILESCC1Cc2cc(Cl)ccc2C(c2ccc([N+](=O)[O-])cc2)=NN1
InChIInChI=1S/C16H14ClN3O2/c1-10-8-12-9-13(17)4-7-15(12)16(19-18-10)11-2-5-14(6-3-11)20(21)22/h2-7,9-10,18H,8H2,1H3
InChIKeyAATWUKFZTLCCKF-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.53
Rot. Bonds2

About 7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-3H-2,3-benzodiazepine

7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-3H-2,3-benzodiazepine (PubChem CID 11023487) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-3H-2,3-benzodiazepine.

Molecular Properties

Compound Name7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-3H-2,3-benzodiazepine
PubChem CID11023487
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-3H-2,3-benzodiazepine
SMILESCC1Cc2cc(Cl)ccc2C(c2ccc([N+](=O)[O-])cc2)=NN1
InChIInChI=1S/C16H14ClN3O2/c1-10-8-12-9-13(17)4-7-15(12)16(19-18-10)11-2-5-14(6-3-11)20(21)22/h2-7,9-10,18H,8H2,1H3
InChIKeyAATWUKFZTLCCKF-UHFFFAOYSA-N
XLogP3.53
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.53
H-Bond Donors ≤ 51
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 7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-3H-2,3-benzodiazepine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-3H-2,3-benzodiazepine?
The IUPAC name of 7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-3H-2,3-benzodiazepine (CID 11023487) is 7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-3H-2,3-benzodiazepine.
What is the SMILES notation for 7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-3H-2,3-benzodiazepine?
The canonical SMILES for 7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-3H-2,3-benzodiazepine is CC1Cc2cc(Cl)ccc2C(c2ccc([N+](=O)[O-])cc2)=NN1.
What is the InChIKey of 7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-3H-2,3-benzodiazepine?
The InChIKey is AATWUKFZTLCCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-10-8-12-9-13(17)4-7-15(12)16(19-18-10)11-2-5-14(6-3-11)20(21)22/h2-7,9-10,18H,8H2,1H3.
What are the key properties of 7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-3H-2,3-benzodiazepine?
7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-3H-2,3-benzodiazepine has a molecular weight of 315.76 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-3H-2,3-benzodiazepine is sourced from PubChem (CID 11023487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).