7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine

C15H13N3O2 — CID 4917312

IUPAC7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine
SMILESO=[N+]([O-])c1ccc2c(c1)C(c1ccccc1)=NCCN2
InChIInChI=1S/C15H13N3O2/c19-18(20)12-6-7-14-13(10-12)15(17-9-8-16-14)11-4-2-1-3-5-11/h1-7,10,16H,8-9H2
InChIKeyAOQMKLMZECLOEZ-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.86
Rot. Bonds2

About 7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine

7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine (PubChem CID 4917312) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine.

Molecular Properties

Compound Name7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine
PubChem CID4917312
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine
SMILESO=[N+]([O-])c1ccc2c(c1)C(c1ccccc1)=NCCN2
InChIInChI=1S/C15H13N3O2/c19-18(20)12-6-7-14-13(10-12)15(17-9-8-16-14)11-4-2-1-3-5-11/h1-7,10,16H,8-9H2
InChIKeyAOQMKLMZECLOEZ-UHFFFAOYSA-N
XLogP2.86
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.86
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'}

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Related Compounds

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N-benzyl-4-nitroaniline
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CID 5378491
6-Nitro-1,2,3,4-tetrahydroquinoline
CID 7064110
7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine;perchloric acid
CID 91800799
N-[2-(4-benzylpiperidin-1-yl)ethyl]-4-nitro-3-(trifluoromethyl)aniline
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Frequently Asked Questions

What is the IUPAC name of 7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine?
The IUPAC name of 7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine (CID 4917312) is 7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine.
What is the SMILES notation for 7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine?
The canonical SMILES for 7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine is O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1)=NCCN2.
What is the InChIKey of 7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine?
The InChIKey is AOQMKLMZECLOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c19-18(20)12-6-7-14-13(10-12)15(17-9-8-16-14)11-4-2-1-3-5-11/h1-7,10,16H,8-9H2.
What are the key properties of 7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine?
7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine has a molecular weight of 267.29 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine is sourced from PubChem (CID 4917312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).