2-(3-chloro-4-methoxyphenyl)-2-methylpropanenitrile

C11H12ClNO — CID 82077904

IUPAC2-(3-chloro-4-methoxyphenyl)-2-methylpropanenitrile
SMILESCOc1ccc(C(C)(C)C#N)cc1Cl
InChIInChI=1S/C11H12ClNO/c1-11(2,7-13)8-4-5-10(14-3)9(12)6-8/h4-6H,1-3H3
InChIKeyCCDHQRMXUVQGIF-UHFFFAOYSA-N
MW209.68 g/mol
LogP3.15
Rot. Bonds2

About 2-(3-chloro-4-methoxyphenyl)-2-methylpropanenitrile

2-(3-chloro-4-methoxyphenyl)-2-methylpropanenitrile (PubChem CID 82077904) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-2-methylpropanenitrile
PubChem CID82077904
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name2-(3-chloro-4-methoxyphenyl)-2-methylpropanenitrile
SMILESCOc1ccc(C(C)(C)C#N)cc1Cl
InChIInChI=1S/C11H12ClNO/c1-11(2,7-13)8-4-5-10(14-3)9(12)6-8/h4-6H,1-3H3
InChIKeyCCDHQRMXUVQGIF-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-fluoro-4-methoxyphenyl)-2-methylpropanenitrile
CID 82075819
2-[[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131477
2-(4-chloro-3-methylphenyl)-2-methylpropanenitrile
CID 69098681
2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-ol
CID 82126929
2-(4-chloro-3-propan-2-yloxyphenyl)-2-methylpropanenitrile
CID 84798947
2-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropanedinitrile
CID 82129305
2-(3-chloro-4-methoxyphenyl)-N,2-dimethylpropan-1-amine
CID 82081284
[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl methanesulfonate
CID 118484664
2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile
CID 115129256
3-(4-tert-butylphenyl)-2-(3-chloro-4-methoxyphenyl)propanenitrile
CID 82140135
4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65247556
2-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 82075902

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-2-methylpropanenitrile (CID 82077904) is 2-(3-chloro-4-methoxyphenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-2-methylpropanenitrile is COc1ccc(C(C)(C)C#N)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-2-methylpropanenitrile?
The InChIKey is CCDHQRMXUVQGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-11(2,7-13)8-4-5-10(14-3)9(12)6-8/h4-6H,1-3H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-2-methylpropanenitrile?
2-(3-chloro-4-methoxyphenyl)-2-methylpropanenitrile has a molecular weight of 209.68 g/mol, XLogP of 3.15, 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-methoxyphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 82077904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).