2-[(3-nitrophenyl)diazenyl]-1-phenylbutane-1,3-dione

C16H13N3O4 — CID 13196027

IUPAC2-[(3-nitrophenyl)diazenyl]-1-phenylbutane-1,3-dione
SMILESCC(=O)C(/N=N/c1cccc([N+](=O)[O-])c1)C(=O)c1ccccc1
InChIInChI=1S/C16H13N3O4/c1-11(20)15(16(21)12-6-3-2-4-7-12)18-17-13-8-5-9-14(10-13)19(22)23/h2-10,15H,1H3/b18-17+
InChIKeyVBJVKJZEOREPIL-ISLYRVAYSA-N
MW311.30 g/mol
LogP3.52
Rot. Bonds6

About 2-[(3-nitrophenyl)diazenyl]-1-phenylbutane-1,3-dione

2-[(3-nitrophenyl)diazenyl]-1-phenylbutane-1,3-dione (PubChem CID 13196027) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)diazenyl]-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name2-[(3-nitrophenyl)diazenyl]-1-phenylbutane-1,3-dione
PubChem CID13196027
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name2-[(3-nitrophenyl)diazenyl]-1-phenylbutane-1,3-dione
SMILESCC(=O)C(/N=N/c1cccc([N+](=O)[O-])c1)C(=O)c1ccccc1
InChIInChI=1S/C16H13N3O4/c1-11(20)15(16(21)12-6-3-2-4-7-12)18-17-13-8-5-9-14(10-13)19(22)23/h2-10,15H,1H3/b18-17+
InChIKeyVBJVKJZEOREPIL-ISLYRVAYSA-N
XLogP3.52
TPSA102.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.52
H-Bond Donors ≤ 50
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

N-chloro-N-(2,3-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 101328701
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 101328739
2-[(4-chlorophenyl)diazenyl]-1-phenylbutane-1,3-dione
CID 19448
bis(3-nitrophenyl)diazene
CID 10858607
N-(3-chloro-4,5-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 101328738
N-(5-chloro-2,3-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 101328740
6-[(1,3-dioxo-1-phenylbutan-2-yl)diazenyl]-3-hydroxy-2-nitrobenzenesulfonic acid
CID 137229321
[2-cyano-2-[(3-nitrophenyl)diazenyl]acetyl]carbamic acid
CID 91466132
2-N-(3-nitrophenyl)-3-N-oxidobutane-2,3-diimine
CID 71664215
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
CID 135525741
1,3-dinitrobenzene;methyl benzoate
CID 174443884

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)diazenyl]-1-phenylbutane-1,3-dione?
The IUPAC name of 2-[(3-nitrophenyl)diazenyl]-1-phenylbutane-1,3-dione (CID 13196027) is 2-[(3-nitrophenyl)diazenyl]-1-phenylbutane-1,3-dione.
What is the SMILES notation for 2-[(3-nitrophenyl)diazenyl]-1-phenylbutane-1,3-dione?
The canonical SMILES for 2-[(3-nitrophenyl)diazenyl]-1-phenylbutane-1,3-dione is CC(=O)C(/N=N/c1cccc([N+](=O)[O-])c1)C(=O)c1ccccc1.
What is the InChIKey of 2-[(3-nitrophenyl)diazenyl]-1-phenylbutane-1,3-dione?
The InChIKey is VBJVKJZEOREPIL-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-11(20)15(16(21)12-6-3-2-4-7-12)18-17-13-8-5-9-14(10-13)19(22)23/h2-10,15H,1H3/b18-17+.
What are the key properties of 2-[(3-nitrophenyl)diazenyl]-1-phenylbutane-1,3-dione?
2-[(3-nitrophenyl)diazenyl]-1-phenylbutane-1,3-dione has a molecular weight of 311.30 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)diazenyl]-1-phenylbutane-1,3-dione is sourced from PubChem (CID 13196027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).