3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile

C15H10N2O3 — CID 43156671

IUPAC3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile
SMILESN#CC(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H10N2O3/c16-10-14(11-5-2-1-3-6-11)15(18)12-7-4-8-13(9-12)17(19)20/h1-9,14H
InChIKeyYFJVJOGSYKRTSA-UHFFFAOYSA-N
MW266.26 g/mol
LogP3.08
Rot. Bonds4

About 3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile

3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile (PubChem CID 43156671) has the molecular formula C15H10N2O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile
PubChem CID43156671
Molecular FormulaC15H10N2O3
Molecular Weight266.26 g/mol
Exact Mass266.07
IUPAC Name3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile
SMILESN#CC(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H10N2O3/c16-10-14(11-5-2-1-3-6-11)15(18)12-7-4-8-13(9-12)17(19)20/h1-9,14H
InChIKeyYFJVJOGSYKRTSA-UHFFFAOYSA-N
XLogP3.08
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 53.08
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

3-(3-nitrophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525328
2-cyano-N-(3-nitrophenyl)-2-phenylacetamide
CID 62877185
3-methyl-4-(3-nitrophenyl)-4-oxobutanenitrile
CID 22768930
2-(4-fluorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43334212
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
2-chloro-2-(4-fluorophenyl)-1-(3-nitrophenyl)ethanone
CID 81242654
4-(4-nitrophenyl)-4-oxo-3-phenylbutanenitrile
CID 62780631
3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile
CID 82875579
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
benzamide;3-nitrobenzoic acid
CID 139144379
2-(3-nitrophenyl)-1-phenylprop-2-en-1-one
CID 134965880
3-nitrobenzoyl iodide
CID 87511250

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile?
The IUPAC name of 3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile (CID 43156671) is 3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile.
What is the SMILES notation for 3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile?
The canonical SMILES for 3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile is N#CC(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile?
The InChIKey is YFJVJOGSYKRTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O3/c16-10-14(11-5-2-1-3-6-11)15(18)12-7-4-8-13(9-12)17(19)20/h1-9,14H.
What are the key properties of 3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile?
3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile has a molecular weight of 266.26 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile is sourced from PubChem (CID 43156671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).