3-nitro-4-(4-oxobut-1-enyl)benzonitrile

C11H8N2O3 — CID 170482454

IUPAC3-nitro-4-(4-oxobut-1-enyl)benzonitrile
SMILESN#Cc1ccc(C=CCC=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O3/c12-8-9-4-5-10(3-1-2-6-14)11(7-9)13(15)16/h1,3-7H,2H2
InChIKeyRNHJVCMCQKOLJC-UHFFFAOYSA-N
MW216.20 g/mol
LogP2.07
Rot. Bonds4

About 3-nitro-4-(4-oxobut-1-enyl)benzonitrile

3-nitro-4-(4-oxobut-1-enyl)benzonitrile (PubChem CID 170482454) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 3-nitro-4-(4-oxobut-1-enyl)benzonitrile.

Molecular Properties

Compound Name3-nitro-4-(4-oxobut-1-enyl)benzonitrile
PubChem CID170482454
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name3-nitro-4-(4-oxobut-1-enyl)benzonitrile
SMILESN#Cc1ccc(C=CCC=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O3/c12-8-9-4-5-10(3-1-2-6-14)11(7-9)13(15)16/h1,3-7H,2H2
InChIKeyRNHJVCMCQKOLJC-UHFFFAOYSA-N
XLogP2.07
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 52.07
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'}

Analyze 3-nitro-4-(4-oxobut-1-enyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,2-dibromoethenyl)-3-nitrobenzonitrile
CID 91619868
ethyl 3-(4-cyano-2-nitrophenyl)prop-2-enoate
CID 57056686
2-nitro-4-(4-oxobut-1-enyl)benzaldehyde
CID 170482531
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
4-amino-3-nitrobenzonitrile
CID 595901
sodium 3-nitro-4-sulfanylbenzonitrile
CID 23676650
3-nitro-4-(1-oxopropan-2-yl)benzonitrile
CID 134639457
4-(ethylamino)-3-nitrobenzonitrile;formic acid
CID 143924089
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908
3-amino-4-nitrobenzonitrile
CID 11491982
4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile
CID 47458913

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(4-oxobut-1-enyl)benzonitrile?
The IUPAC name of 3-nitro-4-(4-oxobut-1-enyl)benzonitrile (CID 170482454) is 3-nitro-4-(4-oxobut-1-enyl)benzonitrile.
What is the SMILES notation for 3-nitro-4-(4-oxobut-1-enyl)benzonitrile?
The canonical SMILES for 3-nitro-4-(4-oxobut-1-enyl)benzonitrile is N#Cc1ccc(C=CCC=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(4-oxobut-1-enyl)benzonitrile?
The InChIKey is RNHJVCMCQKOLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3/c12-8-9-4-5-10(3-1-2-6-14)11(7-9)13(15)16/h1,3-7H,2H2.
What are the key properties of 3-nitro-4-(4-oxobut-1-enyl)benzonitrile?
3-nitro-4-(4-oxobut-1-enyl)benzonitrile has a molecular weight of 216.20 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(4-oxobut-1-enyl)benzonitrile is sourced from PubChem (CID 170482454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).