7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine

C17H15N3O2 — CID 91800800

IUPAC7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine
SMILESO=[N+]([O-])c1ccc(C2=CC(c3ccccc3)=NCCN2)cc1
InChIInChI=1S/C17H15N3O2/c21-20(22)15-8-6-14(7-9-15)17-12-16(18-10-11-19-17)13-4-2-1-3-5-13/h1-9,12,19H,10-11H2
InChIKeyGPUZZOYSBREYBJ-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.03
Rot. Bonds3

About 7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine

7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine (PubChem CID 91800800) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine.

Molecular Properties

Compound Name7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine
PubChem CID91800800
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine
SMILESO=[N+]([O-])c1ccc(C2=CC(c3ccccc3)=NCCN2)cc1
InChIInChI=1S/C17H15N3O2/c21-20(22)15-8-6-14(7-9-15)17-12-16(18-10-11-19-17)13-4-2-1-3-5-13/h1-9,12,19H,10-11H2
InChIKeyGPUZZOYSBREYBJ-UHFFFAOYSA-N
XLogP3.03
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.03
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

formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
2-[(4-nitrophenyl)methyl]-4,5-dihydro-1H-imidazole;hydrochloride
CID 126477109
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
1-nitro-4-(4-nitrophenyl)benzene;piperazine
CID 175101984
2-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1H-imidazole
CID 121220339
4-(4,5-dihydro-1H-imidazol-2-yl)-5-(furan-2-yl)-3-(4-nitrophenyl)-1,2-oxazole
CID 15448971
iron(3+);nitrobenzene;trichloride
CID 70503336
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
3-(4-nitrophenyl)phenol
CID 15743438
N-[(4-nitrophenyl)methyl]-4,5-dihydro-1H-imidazol-2-amine
CID 115601436
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
N-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 15937972

Frequently Asked Questions

What is the IUPAC name of 7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine?
The IUPAC name of 7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine (CID 91800800) is 7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine.
What is the SMILES notation for 7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine?
The canonical SMILES for 7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine is O=[N+]([O-])c1ccc(C2=CC(c3ccccc3)=NCCN2)cc1.
What is the InChIKey of 7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine?
The InChIKey is GPUZZOYSBREYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c21-20(22)15-8-6-14(7-9-15)17-12-16(18-10-11-19-17)13-4-2-1-3-5-13/h1-9,12,19H,10-11H2.
What are the key properties of 7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine?
7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine has a molecular weight of 293.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine is sourced from PubChem (CID 91800800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).