2-(4-nitrophenyl)-3-oxopropanenitrile

C9H6N2O3 — CID 54504719

IUPAC2-(4-nitrophenyl)-3-oxopropanenitrile
SMILESN#CC(C=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H6N2O3/c10-5-8(6-12)7-1-3-9(4-2-7)11(13)14/h1-4,6,8H
InChIKeyYEWOBWIUSOJZDU-UHFFFAOYSA-N
MW190.16 g/mol
LogP1.40
Rot. Bonds3

About 2-(4-nitrophenyl)-3-oxopropanenitrile

2-(4-nitrophenyl)-3-oxopropanenitrile (PubChem CID 54504719) has the molecular formula C9H6N2O3 and a molecular weight of 190.16 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-nitrophenyl)-3-oxopropanenitrile
PubChem CID54504719
Molecular FormulaC9H6N2O3
Molecular Weight190.16 g/mol
Exact Mass190.04
IUPAC Name2-(4-nitrophenyl)-3-oxopropanenitrile
SMILESN#CC(C=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H6N2O3/c10-5-8(6-12)7-1-3-9(4-2-7)11(13)14/h1-4,6,8H
InChIKeyYEWOBWIUSOJZDU-UHFFFAOYSA-N
XLogP1.40
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-amino-2-(4-nitrophenyl)acetonitrile
CID 130739623
(2S,4S)-2,4-dinitro-3-(4-nitrophenyl)pentanedinitrile
CID 125115060
2,3-dichloro-3-(4-nitrophenyl)propanenitrile
CID 139607153
(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal
CID 11858496
bis(4-nitrophenyl)methanol
CID 12768612
1-(difluoromethyl)-4-nitrobenzene
CID 640443
1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene
CID 164575801
3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 11735665
[chloro-(4-nitrophenyl)methyl] formate
CID 141219396
(3R)-3-hydroxy-3-(4-nitrophenyl)propanal
CID 154717001
N-[1-(4-nitrophenyl)-2-oxoethyl]acetamide
CID 174881625
sodium;acetonitrile;1,4-dinitrobenzene;hydride
CID 175263716

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(4-nitrophenyl)-3-oxopropanenitrile (CID 54504719) is 2-(4-nitrophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-nitrophenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(4-nitrophenyl)-3-oxopropanenitrile is N#CC(C=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)-3-oxopropanenitrile?
The InChIKey is YEWOBWIUSOJZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3/c10-5-8(6-12)7-1-3-9(4-2-7)11(13)14/h1-4,6,8H.
What are the key properties of 2-(4-nitrophenyl)-3-oxopropanenitrile?
2-(4-nitrophenyl)-3-oxopropanenitrile has a molecular weight of 190.16 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 54504719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).