2-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropanedinitrile

C12H11ClN2O — CID 82129305

IUPAC2-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropanedinitrile
SMILESCOc1ccc(CC(C)(C#N)C#N)cc1Cl
InChIInChI=1S/C12H11ClN2O/c1-12(7-14,8-15)6-9-3-4-11(16-2)10(13)5-9/h3-5H,6H2,1-2H3
InChIKeyVRHNOCXAUNCNBK-UHFFFAOYSA-N
MW234.69 g/mol
LogP2.94
Rot. Bonds3

About 2-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropanedinitrile

2-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropanedinitrile (PubChem CID 82129305) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropanedinitrile.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropanedinitrile
PubChem CID82129305
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name2-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropanedinitrile
SMILESCOc1ccc(CC(C)(C#N)C#N)cc1Cl
InChIInChI=1S/C12H11ClN2O/c1-12(7-14,8-15)6-9-3-4-11(16-2)10(13)5-9/h3-5H,6H2,1-2H3
InChIKeyVRHNOCXAUNCNBK-UHFFFAOYSA-N
XLogP2.94
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile
CID 115129256
2-(3-chloro-4-methoxyphenyl)-2-methylpropanenitrile
CID 82077904
2-chloro-4-(3,3-dimethylbutyl)-1-methoxybenzene
CID 59453588
2-[4-[(3-chloro-4-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 65021363
4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 65021424
3-(4-tert-butylphenyl)-2-(3-chloro-4-methoxyphenyl)propanenitrile
CID 82140135
N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyano-N-methylacetamide
CID 82131783
4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65247556
(2R)-2-(chloromethylamino)-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile
CID 164554047
3-(3-chloro-4-methoxyphenyl)-2-phenylpropanenitrile
CID 82141770
2-chloro-4-(3-chloropropyl)-1-methoxybenzene
CID 83800842
2-[[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131477

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropanedinitrile?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropanedinitrile (CID 82129305) is 2-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropanedinitrile.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropanedinitrile?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropanedinitrile is COc1ccc(CC(C)(C#N)C#N)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropanedinitrile?
The InChIKey is VRHNOCXAUNCNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O/c1-12(7-14,8-15)6-9-3-4-11(16-2)10(13)5-9/h3-5H,6H2,1-2H3.
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropanedinitrile?
2-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropanedinitrile has a molecular weight of 234.69 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropanedinitrile is sourced from PubChem (CID 82129305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).