4-[bis(prop-2-enyl)amino]-2-chlorobenzonitrile

C13H13ClN2 — CID 11241765

IUPAC4-[bis(prop-2-enyl)amino]-2-chlorobenzonitrile
SMILESC=CCN(CC=C)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H13ClN2/c1-3-7-16(8-4-2)12-6-5-11(10-15)13(14)9-12/h3-6,9H,1-2,7-8H2
InChIKeyFFDOKPVEMFAOEK-UHFFFAOYSA-N
MW232.71 g/mol
LogP3.39
Rot. Bonds5

About 4-[bis(prop-2-enyl)amino]-2-chlorobenzonitrile

4-[bis(prop-2-enyl)amino]-2-chlorobenzonitrile (PubChem CID 11241765) has the molecular formula C13H13ClN2 and a molecular weight of 232.71 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)amino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[bis(prop-2-enyl)amino]-2-chlorobenzonitrile
PubChem CID11241765
Molecular FormulaC13H13ClN2
Molecular Weight232.71 g/mol
Exact Mass232.08
IUPAC Name4-[bis(prop-2-enyl)amino]-2-chlorobenzonitrile
SMILESC=CCN(CC=C)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H13ClN2/c1-3-7-16(8-4-2)12-6-5-11(10-15)13(14)9-12/h3-6,9H,1-2,7-8H2
InChIKeyFFDOKPVEMFAOEK-UHFFFAOYSA-N
XLogP3.39
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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1-(3-Chloro-4-methylphenyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
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2-(3-Chlorophenyl)-3-(4-(dimethylamino)phenyl)acrylonitrile
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2-Chloro-5-fluoro-4-piperazin-1-yl-benzonitrile
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2-(2-Chlorophenyl)-3-(4-(dimethylamino)phenyl)acrylonitrile
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(S)-2-chloro-4-((2-chlorobenzyl)(1-methylpyrrolidin-3-yl)amino)benzonitrile
CID 44517745
(S)-4-(butyl(1-methylpyrrolidin-3-yl)amino)-2-chlorobenzonitrile
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(S)-2-chloro-4-((cyclohexylmethyl)(1-methylpyrrolidin-3-yl)amino)benzonitrile
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(S)-4-(benzyl(1-methylpyrrolidin-3-yl)amino)-2-chlorobenzonitrile
CID 45271140

Frequently Asked Questions

What is the IUPAC name of 4-[bis(prop-2-enyl)amino]-2-chlorobenzonitrile?
The IUPAC name of 4-[bis(prop-2-enyl)amino]-2-chlorobenzonitrile (CID 11241765) is 4-[bis(prop-2-enyl)amino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[bis(prop-2-enyl)amino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[bis(prop-2-enyl)amino]-2-chlorobenzonitrile is C=CCN(CC=C)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 4-[bis(prop-2-enyl)amino]-2-chlorobenzonitrile?
The InChIKey is FFDOKPVEMFAOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2/c1-3-7-16(8-4-2)12-6-5-11(10-15)13(14)9-12/h3-6,9H,1-2,7-8H2.
What are the key properties of 4-[bis(prop-2-enyl)amino]-2-chlorobenzonitrile?
4-[bis(prop-2-enyl)amino]-2-chlorobenzonitrile has a molecular weight of 232.71 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(prop-2-enyl)amino]-2-chlorobenzonitrile is sourced from PubChem (CID 11241765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).