3-(2-chloro-3,4-dimethoxyphenyl)propanenitrile

C11H12ClNO2 — CID 142496645

IUPAC3-(2-chloro-3,4-dimethoxyphenyl)propanenitrile
SMILESCOc1ccc(CCC#N)c(Cl)c1OC
InChIInChI=1S/C11H12ClNO2/c1-14-9-6-5-8(4-3-7-13)10(12)11(9)15-2/h5-6H,3-4H2,1-2H3
InChIKeyJHXRJZKIDVTKRV-UHFFFAOYSA-N
MW225.67 g/mol
LogP2.81
Rot. Bonds4

About 3-(2-chloro-3,4-dimethoxyphenyl)propanenitrile

3-(2-chloro-3,4-dimethoxyphenyl)propanenitrile (PubChem CID 142496645) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is 3-(2-chloro-3,4-dimethoxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-(2-chloro-3,4-dimethoxyphenyl)propanenitrile
PubChem CID142496645
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name3-(2-chloro-3,4-dimethoxyphenyl)propanenitrile
SMILESCOc1ccc(CCC#N)c(Cl)c1OC
InChIInChI=1S/C11H12ClNO2/c1-14-9-6-5-8(4-3-7-13)10(12)11(9)15-2/h5-6H,3-4H2,1-2H3
InChIKeyJHXRJZKIDVTKRV-UHFFFAOYSA-N
XLogP2.81
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dichloro-4-methoxyphenyl)propanenitrile
CID 116927387
O-[(2-chloro-3,4-dimethoxyphenyl)methyl]hydroxylamine
CID 117310273
1-(2-chloro-3,4-dimethoxyphenyl)-N-methylmethanamine
CID 63626727
3-(2-methoxy-3-sulfanylphenyl)propanenitrile
CID 130934888
2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 63625849
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115664419
1-[(2-chloro-3,4-dimethoxyphenyl)methyl]cyclopropan-1-amine
CID 66783478
3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile
CID 82470720
2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile
CID 63632067
2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile
CID 139371375
1-(2-chloro-3,4-dimethoxyphenyl)-N-ethoxymethanamine
CID 82710373
3-(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)propanenitrile
CID 84777196

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3,4-dimethoxyphenyl)propanenitrile?
The IUPAC name of 3-(2-chloro-3,4-dimethoxyphenyl)propanenitrile (CID 142496645) is 3-(2-chloro-3,4-dimethoxyphenyl)propanenitrile.
What is the SMILES notation for 3-(2-chloro-3,4-dimethoxyphenyl)propanenitrile?
The canonical SMILES for 3-(2-chloro-3,4-dimethoxyphenyl)propanenitrile is COc1ccc(CCC#N)c(Cl)c1OC.
What is the InChIKey of 3-(2-chloro-3,4-dimethoxyphenyl)propanenitrile?
The InChIKey is JHXRJZKIDVTKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-14-9-6-5-8(4-3-7-13)10(12)11(9)15-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-(2-chloro-3,4-dimethoxyphenyl)propanenitrile?
3-(2-chloro-3,4-dimethoxyphenyl)propanenitrile has a molecular weight of 225.67 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3,4-dimethoxyphenyl)propanenitrile is sourced from PubChem (CID 142496645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).