4-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide

C16H14N4O4 — CID 21327641

IUPAC4-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
SMILESO=C(C/N=N/c1ccccc1[N+](=O)[O-])CC(=O)Nc1ccccc1
InChIInChI=1S/C16H14N4O4/c21-13(10-16(22)18-12-6-2-1-3-7-12)11-17-19-14-8-4-5-9-15(14)20(23)24/h1-9H,10-11H2,(H,18,22)/b19-17+
InChIKeyGWUMGCLJTQRWND-HTXNQAPBSA-N
MW326.31 g/mol
LogP3.28
Rot. Bonds7

About 4-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide

4-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide (PubChem CID 21327641) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 4-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name4-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
PubChem CID21327641
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name4-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
SMILESO=C(C/N=N/c1ccccc1[N+](=O)[O-])CC(=O)Nc1ccccc1
InChIInChI=1S/C16H14N4O4/c21-13(10-16(22)18-12-6-2-1-3-7-12)11-17-19-14-8-4-5-9-15(14)20(23)24/h1-9H,10-11H2,(H,18,22)/b19-17+
InChIKeyGWUMGCLJTQRWND-HTXNQAPBSA-N
XLogP3.28
TPSA114.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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'}

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Related Compounds

(2R)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047866
(2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047865
N-(4-anilinophenyl)-2-(2-nitrophenyl)acetamide
CID 887556
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
1-(2-nitrophenyl)-3-phenylurea
CID 4109613
N-(4-anilinophenyl)-4-(2-nitrophenyl)butanamide
CID 141025082
3-(4-amino-3-nitrophenyl)-3-oxo-N-phenylpropanamide
CID 154192210
4-chloro-3-oxo-N-phenylbutanamide;hydrochloride
CID 172827163
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate
CID 9454763
N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]-N-phenylpropanediamide
CID 4567494
chloro-(2-nitrophenyl)diazene
CID 13403227
2-anilino-N-(3-chloro-4-nitrophenyl)acetamide
CID 82865777

Frequently Asked Questions

What is the IUPAC name of 4-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide?
The IUPAC name of 4-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide (CID 21327641) is 4-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide.
What is the SMILES notation for 4-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide?
The canonical SMILES for 4-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide is O=C(C/N=N/c1ccccc1[N+](=O)[O-])CC(=O)Nc1ccccc1.
What is the InChIKey of 4-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide?
The InChIKey is GWUMGCLJTQRWND-HTXNQAPBSA-N. The full InChI is InChI=1S/C16H14N4O4/c21-13(10-16(22)18-12-6-2-1-3-7-12)11-17-19-14-8-4-5-9-15(14)20(23)24/h1-9H,10-11H2,(H,18,22)/b19-17+.
What are the key properties of 4-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide?
4-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide has a molecular weight of 326.31 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide is sourced from PubChem (CID 21327641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).