2-[4-(4-nitrophenyl)-1H-1,5-benzodiazepin-2-yl]phenol

C21H15N3O3 — CID 135510753

IUPAC2-[4-(4-nitrophenyl)-1H-1,5-benzodiazepin-2-yl]phenol
SMILESO=[N+]([O-])c1ccc(C2=Nc3ccccc3NC(c3ccccc3O)=C2)cc1
InChIInChI=1S/C21H15N3O3/c25-21-8-4-1-5-16(21)20-13-19(14-9-11-15(12-10-14)24(26)27)22-17-6-2-3-7-18(17)23-20/h1-13,23,25H
InChIKeyZVPSUBGPCASSTL-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.89
Rot. Bonds3

About 2-[4-(4-nitrophenyl)-1H-1,5-benzodiazepin-2-yl]phenol

2-[4-(4-nitrophenyl)-1H-1,5-benzodiazepin-2-yl]phenol (PubChem CID 135510753) has the molecular formula C21H15N3O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-[4-(4-nitrophenyl)-1H-1,5-benzodiazepin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-(4-nitrophenyl)-1H-1,5-benzodiazepin-2-yl]phenol
PubChem CID135510753
Molecular FormulaC21H15N3O3
Molecular Weight357.37 g/mol
Exact Mass357.11
IUPAC Name2-[4-(4-nitrophenyl)-1H-1,5-benzodiazepin-2-yl]phenol
SMILESO=[N+]([O-])c1ccc(C2=Nc3ccccc3NC(c3ccccc3O)=C2)cc1
InChIInChI=1S/C21H15N3O3/c25-21-8-4-1-5-16(21)20-13-19(14-9-11-15(12-10-14)24(26)27)22-17-6-2-3-7-18(17)23-20/h1-13,23,25H
InChIKeyZVPSUBGPCASSTL-UHFFFAOYSA-N
XLogP4.89
TPSA87.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
4-(2-hydroxyphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 3741669
7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine
CID 91800800
2-[(2S)-2-(4-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
CID 135562309
N-(5-nitro-2-pyridinyl)-7H-benzo[d][1,3]benzodiazepine-6-carboxamide
CID 102517643
(2R)-4-(4-nitrophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 7164462
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
1-methyl-1-nitro-10H-acridine
CID 122573038
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
N-methyl-2-(4-nitrophenyl)benzamide
CID 176857926
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-nitrophenyl)-1H-1,5-benzodiazepin-2-yl]phenol?
The IUPAC name of 2-[4-(4-nitrophenyl)-1H-1,5-benzodiazepin-2-yl]phenol (CID 135510753) is 2-[4-(4-nitrophenyl)-1H-1,5-benzodiazepin-2-yl]phenol.
What is the SMILES notation for 2-[4-(4-nitrophenyl)-1H-1,5-benzodiazepin-2-yl]phenol?
The canonical SMILES for 2-[4-(4-nitrophenyl)-1H-1,5-benzodiazepin-2-yl]phenol is O=[N+]([O-])c1ccc(C2=Nc3ccccc3NC(c3ccccc3O)=C2)cc1.
What is the InChIKey of 2-[4-(4-nitrophenyl)-1H-1,5-benzodiazepin-2-yl]phenol?
The InChIKey is ZVPSUBGPCASSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3/c25-21-8-4-1-5-16(21)20-13-19(14-9-11-15(12-10-14)24(26)27)22-17-6-2-3-7-18(17)23-20/h1-13,23,25H.
What are the key properties of 2-[4-(4-nitrophenyl)-1H-1,5-benzodiazepin-2-yl]phenol?
2-[4-(4-nitrophenyl)-1H-1,5-benzodiazepin-2-yl]phenol has a molecular weight of 357.37 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitrophenyl)-1H-1,5-benzodiazepin-2-yl]phenol is sourced from PubChem (CID 135510753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).