2-(4-nitrophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine

C21H17N3O2 — CID 2879881

IUPAC2-(4-nitrophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
SMILESO=[N+]([O-])c1ccc(C2CC(c3ccccc3)=Nc3ccccc3N2)cc1
InChIInChI=1S/C21H17N3O2/c25-24(26)17-12-10-16(11-13-17)21-14-20(15-6-2-1-3-7-15)22-18-8-4-5-9-19(18)23-21/h1-13,21,23H,14H2
InChIKeyJBCDOBWKOOOYRT-UHFFFAOYSA-N
MW343.39 g/mol
LogP5.27
Rot. Bonds3

About 2-(4-nitrophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine

2-(4-nitrophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine (PubChem CID 2879881) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name2-(4-nitrophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
PubChem CID2879881
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name2-(4-nitrophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
SMILESO=[N+]([O-])c1ccc(C2CC(c3ccccc3)=Nc3ccccc3N2)cc1
InChIInChI=1S/C21H17N3O2/c25-24(26)17-12-10-16(11-13-17)21-14-20(15-6-2-1-3-7-15)22-18-8-4-5-9-19(18)23-21/h1-13,21,23H,14H2
InChIKeyJBCDOBWKOOOYRT-UHFFFAOYSA-N
XLogP5.27
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.39
LogP ≤ 55.27
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

7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine
CID 4917312
1H-1,5-Benzodiazepine, 2,3-dihydro-2-methyl-4-phenyl-
CID 613466
2,4-diphenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 2728685
5-(4-nitrophenyl)-1,3-diphenyl-4,5-dihydro-1H-pyrazole
CID 349864
2,4-Diphenyl-1H-1,5-benzodiazepine
CID 407897
7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine;perchloric acid
CID 91800799
N-(2-nitrophenyl)-1-(2-phenylethyl)piperidin-4-amine
CID 35236498
4-(4-Chlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 2879767
4-Styryl-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 5340070
N-benzhydryl-4-nitroaniline
CID 4449674
4,4'-(1,5-Pentanediyldiimino)bis-(3-nitrobenzenecarboximidamide)
CID 147931
N'-(2-nitro-4-phenyl-phenyl)propane-1,3-diamine
CID 5276861

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine?
The IUPAC name of 2-(4-nitrophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine (CID 2879881) is 2-(4-nitrophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine.
What is the SMILES notation for 2-(4-nitrophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine?
The canonical SMILES for 2-(4-nitrophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine is O=[N+]([O-])c1ccc(C2CC(c3ccccc3)=Nc3ccccc3N2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine?
The InChIKey is JBCDOBWKOOOYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c25-24(26)17-12-10-16(11-13-17)21-14-20(15-6-2-1-3-7-15)22-18-8-4-5-9-19(18)23-21/h1-13,21,23H,14H2.
What are the key properties of 2-(4-nitrophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine?
2-(4-nitrophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine has a molecular weight of 343.39 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 2879881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).