[4-(dimethylaminodiazenyl)phenyl]-[3-(3-nitrophenyl)oxiran-2-yl]methanone

C17H16N4O4 — CID 172965175

IUPAC[4-(dimethylaminodiazenyl)phenyl]-[3-(3-nitrophenyl)oxiran-2-yl]methanone
SMILESCN(C)/N=N/c1ccc(C(=O)C2OC2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N4O4/c1-20(2)19-18-13-8-6-11(7-9-13)15(22)17-16(25-17)12-4-3-5-14(10-12)21(23)24/h3-10,16-17H,1-2H3/b19-18+
InChIKeyYYPUNDBPBXFGQI-VHEBQXMUSA-N
MW340.34 g/mol
LogP3.48
Rot. Bonds6

About [4-(dimethylaminodiazenyl)phenyl]-[3-(3-nitrophenyl)oxiran-2-yl]methanone

[4-(dimethylaminodiazenyl)phenyl]-[3-(3-nitrophenyl)oxiran-2-yl]methanone (PubChem CID 172965175) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is [4-(dimethylaminodiazenyl)phenyl]-[3-(3-nitrophenyl)oxiran-2-yl]methanone.

Molecular Properties

Compound Name[4-(dimethylaminodiazenyl)phenyl]-[3-(3-nitrophenyl)oxiran-2-yl]methanone
PubChem CID172965175
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name[4-(dimethylaminodiazenyl)phenyl]-[3-(3-nitrophenyl)oxiran-2-yl]methanone
SMILESCN(C)/N=N/c1ccc(C(=O)C2OC2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N4O4/c1-20(2)19-18-13-8-6-11(7-9-13)15(22)17-16(25-17)12-4-3-5-14(10-12)21(23)24/h3-10,16-17H,1-2H3/b19-18+
InChIKeyYYPUNDBPBXFGQI-VHEBQXMUSA-N
XLogP3.48
TPSA100.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-(dimethylaminodiazenyl)phenyl]-[3-(3-nitrophenyl)oxiran-2-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

[(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 11230992
(3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone
CID 14468067
(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone
CID 132961714
ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate
CID 101247009
4-[[methyl-[(3-nitrophenyl)methyl]amino]diazenyl]benzoic acid
CID 139270159
(2R,3S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(3-nitrophenyl)oxirane-2-carboxamide
CID 102308322
[(4S,5R)-5-(3-nitrophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone
CID 139221421
bis(3-nitrophenyl)diazene
CID 10858607
2-(3-nitrophenyl)-1,3-dioxole
CID 141349380
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
N-methyl-3-nitro-N-[(3-nitrophenyl)diazenyl]aniline
CID 4008195
[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 102325705

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylaminodiazenyl)phenyl]-[3-(3-nitrophenyl)oxiran-2-yl]methanone?
The IUPAC name of [4-(dimethylaminodiazenyl)phenyl]-[3-(3-nitrophenyl)oxiran-2-yl]methanone (CID 172965175) is [4-(dimethylaminodiazenyl)phenyl]-[3-(3-nitrophenyl)oxiran-2-yl]methanone.
What is the SMILES notation for [4-(dimethylaminodiazenyl)phenyl]-[3-(3-nitrophenyl)oxiran-2-yl]methanone?
The canonical SMILES for [4-(dimethylaminodiazenyl)phenyl]-[3-(3-nitrophenyl)oxiran-2-yl]methanone is CN(C)/N=N/c1ccc(C(=O)C2OC2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-(dimethylaminodiazenyl)phenyl]-[3-(3-nitrophenyl)oxiran-2-yl]methanone?
The InChIKey is YYPUNDBPBXFGQI-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-20(2)19-18-13-8-6-11(7-9-13)15(22)17-16(25-17)12-4-3-5-14(10-12)21(23)24/h3-10,16-17H,1-2H3/b19-18+.
What are the key properties of [4-(dimethylaminodiazenyl)phenyl]-[3-(3-nitrophenyl)oxiran-2-yl]methanone?
[4-(dimethylaminodiazenyl)phenyl]-[3-(3-nitrophenyl)oxiran-2-yl]methanone has a molecular weight of 340.34 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylaminodiazenyl)phenyl]-[3-(3-nitrophenyl)oxiran-2-yl]methanone is sourced from PubChem (CID 172965175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).