4-(1-chloro-2-methylprop-1-enyl)benzonitrile

C11H10ClN — CID 142971985

IUPAC4-(1-chloro-2-methylprop-1-enyl)benzonitrile
SMILESCC(C)=C(Cl)c1ccc(C#N)cc1
InChIInChI=1S/C11H10ClN/c1-8(2)11(12)10-5-3-9(7-13)4-6-10/h3-6H,1-2H3
InChIKeyOYKSXWJCFJJCMZ-UHFFFAOYSA-N
MW191.66 g/mol
LogP3.55
Rot. Bonds1

About 4-(1-chloro-2-methylprop-1-enyl)benzonitrile

4-(1-chloro-2-methylprop-1-enyl)benzonitrile (PubChem CID 142971985) has the molecular formula C11H10ClN and a molecular weight of 191.66 g/mol. Its IUPAC name is 4-(1-chloro-2-methylprop-1-enyl)benzonitrile.

Molecular Properties

Compound Name4-(1-chloro-2-methylprop-1-enyl)benzonitrile
PubChem CID142971985
Molecular FormulaC11H10ClN
Molecular Weight191.66 g/mol
Exact Mass191.05
IUPAC Name4-(1-chloro-2-methylprop-1-enyl)benzonitrile
SMILESCC(C)=C(Cl)c1ccc(C#N)cc1
InChIInChI=1S/C11H10ClN/c1-8(2)11(12)10-5-3-9(7-13)4-6-10/h3-6H,1-2H3
InChIKeyOYKSXWJCFJJCMZ-UHFFFAOYSA-N
XLogP3.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 139674424
4-[(4E,6Z)-4-chloro-2,6-dimethylocta-2,4,6-trien-3-yl]benzonitrile
CID 145051194
1-(4-cyanophenyl)ethylideneoxidanium
CID 139244492
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[(E)-1-cyano-2-hydroxyprop-1-enyl]benzonitrile
CID 12869389
4-[(Z)-1-chloro-3-hydroxybut-1-enyl]benzonitrile
CID 10846012
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
2-(4-cyanophenyl)ethene-1,1,2-tricarbonitrile
CID 121012832
4-[(E)-1-chloro-3-oxoprop-1-enyl]benzonitrile
CID 35767375
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
4-[(Z)-1-amino-2-cyanoethenyl]benzonitrile
CID 118357400
4-[1-(4-chlorophenyl)ethenyl]benzonitrile
CID 54481297

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-2-methylprop-1-enyl)benzonitrile?
The IUPAC name of 4-(1-chloro-2-methylprop-1-enyl)benzonitrile (CID 142971985) is 4-(1-chloro-2-methylprop-1-enyl)benzonitrile.
What is the SMILES notation for 4-(1-chloro-2-methylprop-1-enyl)benzonitrile?
The canonical SMILES for 4-(1-chloro-2-methylprop-1-enyl)benzonitrile is CC(C)=C(Cl)c1ccc(C#N)cc1.
What is the InChIKey of 4-(1-chloro-2-methylprop-1-enyl)benzonitrile?
The InChIKey is OYKSXWJCFJJCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN/c1-8(2)11(12)10-5-3-9(7-13)4-6-10/h3-6H,1-2H3.
What are the key properties of 4-(1-chloro-2-methylprop-1-enyl)benzonitrile?
4-(1-chloro-2-methylprop-1-enyl)benzonitrile has a molecular weight of 191.66 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-2-methylprop-1-enyl)benzonitrile is sourced from PubChem (CID 142971985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).