3-(2,3-dichloro-4-methoxyphenyl)propanenitrile

C10H9Cl2NO — CID 116927387

IUPAC3-(2,3-dichloro-4-methoxyphenyl)propanenitrile
SMILESCOc1ccc(CCC#N)c(Cl)c1Cl
InChIInChI=1S/C10H9Cl2NO/c1-14-8-5-4-7(3-2-6-13)9(11)10(8)12/h4-5H,2-3H2,1H3
InChIKeyPWKRHBVIJICWMU-UHFFFAOYSA-N
MW230.09 g/mol
LogP3.46
Rot. Bonds3

About 3-(2,3-dichloro-4-methoxyphenyl)propanenitrile

3-(2,3-dichloro-4-methoxyphenyl)propanenitrile (PubChem CID 116927387) has the molecular formula C10H9Cl2NO and a molecular weight of 230.09 g/mol. Its IUPAC name is 3-(2,3-dichloro-4-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-(2,3-dichloro-4-methoxyphenyl)propanenitrile
PubChem CID116927387
Molecular FormulaC10H9Cl2NO
Molecular Weight230.09 g/mol
Exact Mass229.01
IUPAC Name3-(2,3-dichloro-4-methoxyphenyl)propanenitrile
SMILESCOc1ccc(CCC#N)c(Cl)c1Cl
InChIInChI=1S/C10H9Cl2NO/c1-14-8-5-4-7(3-2-6-13)9(11)10(8)12/h4-5H,2-3H2,1H3
InChIKeyPWKRHBVIJICWMU-UHFFFAOYSA-N
XLogP3.46
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.09
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-chloro-3,4-dimethoxyphenyl)propanenitrile
CID 142496645
N-(bromomethyl)-2-(2,3-dichloro-4-methoxyphenyl)ethanamine
CID 115262285
3-(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)propanenitrile
CID 84777196
N-[(2,3-dichloro-4-methoxyphenyl)methyl]ethanamine
CID 82551134
N-[(2,3-dichloro-4-methoxyphenyl)methyl]-N-methylethanamine
CID 115259497
3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile
CID 116927396
3-[3-methoxy-4-(2-methylpropyl)phenyl]propanenitrile
CID 70814826
3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile
CID 82470720
(2,3-dichloro-4-methoxyphenyl)methylcarbamic acid
CID 115170906
N-[(2,3-dichloro-4-methoxyphenyl)methyl]carbamoyl chloride
CID 115194701
2-(2,3-dichloro-4-methoxyphenyl)butanenitrile
CID 116964591
3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile
CID 68530926

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichloro-4-methoxyphenyl)propanenitrile?
The IUPAC name of 3-(2,3-dichloro-4-methoxyphenyl)propanenitrile (CID 116927387) is 3-(2,3-dichloro-4-methoxyphenyl)propanenitrile.
What is the SMILES notation for 3-(2,3-dichloro-4-methoxyphenyl)propanenitrile?
The canonical SMILES for 3-(2,3-dichloro-4-methoxyphenyl)propanenitrile is COc1ccc(CCC#N)c(Cl)c1Cl.
What is the InChIKey of 3-(2,3-dichloro-4-methoxyphenyl)propanenitrile?
The InChIKey is PWKRHBVIJICWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO/c1-14-8-5-4-7(3-2-6-13)9(11)10(8)12/h4-5H,2-3H2,1H3.
What are the key properties of 3-(2,3-dichloro-4-methoxyphenyl)propanenitrile?
3-(2,3-dichloro-4-methoxyphenyl)propanenitrile has a molecular weight of 230.09 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichloro-4-methoxyphenyl)propanenitrile is sourced from PubChem (CID 116927387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).