3-chloro-4-(2-cyanoethyl)benzonitrile

C10H7ClN2 — CID 131029307

IUPAC3-chloro-4-(2-cyanoethyl)benzonitrile
SMILESN#CCCc1ccc(C#N)cc1Cl
InChIInChI=1S/C10H7ClN2/c11-10-6-8(7-13)3-4-9(10)2-1-5-12/h3-4,6H,1-2H2
InChIKeyOOHVKBFVOWNLBM-UHFFFAOYSA-N
MW190.63 g/mol
LogP2.67
Rot. Bonds2

About 3-chloro-4-(2-cyanoethyl)benzonitrile

3-chloro-4-(2-cyanoethyl)benzonitrile (PubChem CID 131029307) has the molecular formula C10H7ClN2 and a molecular weight of 190.63 g/mol. Its IUPAC name is 3-chloro-4-(2-cyanoethyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(2-cyanoethyl)benzonitrile
PubChem CID131029307
Molecular FormulaC10H7ClN2
Molecular Weight190.63 g/mol
Exact Mass190.03
IUPAC Name3-chloro-4-(2-cyanoethyl)benzonitrile
SMILESN#CCCc1ccc(C#N)cc1Cl
InChIInChI=1S/C10H7ClN2/c11-10-6-8(7-13)3-4-9(10)2-1-5-12/h3-4,6H,1-2H2
InChIKeyOOHVKBFVOWNLBM-UHFFFAOYSA-N
XLogP2.67
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.63
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile
CID 102665214
3-chloro-4-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile
CID 63511428
3-chloro-4-[[(2-chlorophenyl)methylamino]methyl]benzonitrile
CID 102663839
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
3-chloro-4-(3-cyanopropylamino)benzonitrile
CID 107807813
3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile
CID 102665227
3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 102664562
3-chloro-4-[(4-chlorophenyl)methoxymethyl]benzonitrile
CID 102665943
3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile
CID 106669441
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768
3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile
CID 102665276
3-(2-chloro-5-methylphenyl)propanenitrile
CID 131214076

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-cyanoethyl)benzonitrile?
The IUPAC name of 3-chloro-4-(2-cyanoethyl)benzonitrile (CID 131029307) is 3-chloro-4-(2-cyanoethyl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(2-cyanoethyl)benzonitrile?
The canonical SMILES for 3-chloro-4-(2-cyanoethyl)benzonitrile is N#CCCc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-(2-cyanoethyl)benzonitrile?
The InChIKey is OOHVKBFVOWNLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2/c11-10-6-8(7-13)3-4-9(10)2-1-5-12/h3-4,6H,1-2H2.
What are the key properties of 3-chloro-4-(2-cyanoethyl)benzonitrile?
3-chloro-4-(2-cyanoethyl)benzonitrile has a molecular weight of 190.63 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-cyanoethyl)benzonitrile is sourced from PubChem (CID 131029307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).