2-(3-chloro-4-methoxy-5-methylphenyl)propanenitrile

C11H12ClNO — CID 84781012

IUPAC2-(3-chloro-4-methoxy-5-methylphenyl)propanenitrile
SMILESCOc1c(C)cc(C(C)C#N)cc1Cl
InChIInChI=1S/C11H12ClNO/c1-7-4-9(8(2)6-13)5-10(12)11(7)14-3/h4-5,8H,1-3H3
InChIKeyPNRVQNNDHSUHMX-UHFFFAOYSA-N
MW209.68 g/mol
LogP3.28
Rot. Bonds2

About 2-(3-chloro-4-methoxy-5-methylphenyl)propanenitrile

2-(3-chloro-4-methoxy-5-methylphenyl)propanenitrile (PubChem CID 84781012) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxy-5-methylphenyl)propanenitrile.

Molecular Properties

Compound Name2-(3-chloro-4-methoxy-5-methylphenyl)propanenitrile
PubChem CID84781012
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name2-(3-chloro-4-methoxy-5-methylphenyl)propanenitrile
SMILESCOc1c(C)cc(C(C)C#N)cc1Cl
InChIInChI=1S/C11H12ClNO/c1-7-4-9(8(2)6-13)5-10(12)11(7)14-3/h4-5,8H,1-3H3
InChIKeyPNRVQNNDHSUHMX-UHFFFAOYSA-N
XLogP3.28
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-5-fluoro-4-methoxyphenyl)propanenitrile
CID 130135021
2-(3-chloro-4-methoxy-5-methylphenyl)propan-1-amine
CID 84783199
2-[3-(1-cyanoethyl)-5-methylphenyl]propanenitrile
CID 89362177
4-chloro-2,3-dimethoxy-6-methylbenzonitrile
CID 117302239
2-(4-bromo-3,5-dimethoxyphenyl)propanenitrile
CID 84808824
1-(3-chloro-4-methoxy-5-methylphenyl)-N-methylmethanamine
CID 83831691
1-(3,5-dichloro-4-methoxyphenyl)propane-1,2-diol
CID 85213872
1-(3-chloro-4-methoxy-5-methylsulfanylphenyl)ethanol
CID 117337308
(2R)-2-(3-chloro-5-formylphenyl)propanenitrile
CID 164915085
4-bromo-1-chloro-2,3-dimethoxy-5-methylbenzene
CID 84711447
2-amino-1-(4-methoxy-3,5-dimethylphenyl)propan-1-ol
CID 82395059
5-[4,4-bis(4-methoxy-3,5-dimethylphenyl)butan-2-yl]-2-methoxy-1,3-dimethylbenzene
CID 22900375

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxy-5-methylphenyl)propanenitrile?
The IUPAC name of 2-(3-chloro-4-methoxy-5-methylphenyl)propanenitrile (CID 84781012) is 2-(3-chloro-4-methoxy-5-methylphenyl)propanenitrile.
What is the SMILES notation for 2-(3-chloro-4-methoxy-5-methylphenyl)propanenitrile?
The canonical SMILES for 2-(3-chloro-4-methoxy-5-methylphenyl)propanenitrile is COc1c(C)cc(C(C)C#N)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxy-5-methylphenyl)propanenitrile?
The InChIKey is PNRVQNNDHSUHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-7-4-9(8(2)6-13)5-10(12)11(7)14-3/h4-5,8H,1-3H3.
What are the key properties of 2-(3-chloro-4-methoxy-5-methylphenyl)propanenitrile?
2-(3-chloro-4-methoxy-5-methylphenyl)propanenitrile has a molecular weight of 209.68 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxy-5-methylphenyl)propanenitrile is sourced from PubChem (CID 84781012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).