2-nitro-3-oxo-4-phenylbutanenitrile

C10H8N2O3 — CID 170923353

IUPAC2-nitro-3-oxo-4-phenylbutanenitrile
SMILESN#CC(C(=O)Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H8N2O3/c11-7-9(12(14)15)10(13)6-8-4-2-1-3-5-8/h1-5,9H,6H2
InChIKeyJPPIASAYBRBVRN-UHFFFAOYSA-N
MW204.19 g/mol
LogP0.97
Rot. Bonds4

About 2-nitro-3-oxo-4-phenylbutanenitrile

2-nitro-3-oxo-4-phenylbutanenitrile (PubChem CID 170923353) has the molecular formula C10H8N2O3 and a molecular weight of 204.19 g/mol. Its IUPAC name is 2-nitro-3-oxo-4-phenylbutanenitrile.

Molecular Properties

Compound Name2-nitro-3-oxo-4-phenylbutanenitrile
PubChem CID170923353
Molecular FormulaC10H8N2O3
Molecular Weight204.19 g/mol
Exact Mass204.05
IUPAC Name2-nitro-3-oxo-4-phenylbutanenitrile
SMILESN#CC(C(=O)Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H8N2O3/c11-7-9(12(14)15)10(13)6-8-4-2-1-3-5-8/h1-5,9H,6H2
InChIKeyJPPIASAYBRBVRN-UHFFFAOYSA-N
XLogP0.97
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.97
H-Bond Donors ≤ 50
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

2-methyl-3-oxo-4-phenylbutanenitrile
CID 15914422
methyl 2-cyano-3-oxo-4-phenylbutanoate
CID 14787262
(3S)-4-nitro-1,3-diphenylbutan-2-one
CID 163572422
3-fluoro-4-hydroxy-1-phenylbutan-2-one
CID 141355894
2-(4-nitrophenyl)-3-oxo-5-phenylpentanenitrile
CID 11493076
2-(2-methoxyphenyl)-3-oxo-4-phenylbutanenitrile
CID 174608687
2-hydroxy-3-oxo-4-phenylbutanoic acid
CID 151330520
2-phenylacetic acid;dihydrate
CID 168967514
O-nitro 2-phenylethanethioate
CID 139654311
2-methylidene-3-oxo-4-phenylbutanenitrile
CID 130029726
nitro 2-oxo-3-phenylpropanoate
CID 54202175
N-(1-cyanoethyl)-2-phenylacetamide
CID 61120840

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-oxo-4-phenylbutanenitrile?
The IUPAC name of 2-nitro-3-oxo-4-phenylbutanenitrile (CID 170923353) is 2-nitro-3-oxo-4-phenylbutanenitrile.
What is the SMILES notation for 2-nitro-3-oxo-4-phenylbutanenitrile?
The canonical SMILES for 2-nitro-3-oxo-4-phenylbutanenitrile is N#CC(C(=O)Cc1ccccc1)[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-oxo-4-phenylbutanenitrile?
The InChIKey is JPPIASAYBRBVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c11-7-9(12(14)15)10(13)6-8-4-2-1-3-5-8/h1-5,9H,6H2.
What are the key properties of 2-nitro-3-oxo-4-phenylbutanenitrile?
2-nitro-3-oxo-4-phenylbutanenitrile has a molecular weight of 204.19 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-oxo-4-phenylbutanenitrile is sourced from PubChem (CID 170923353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).