2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile

C13H16ClNO — CID 82083990

IUPAC2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile
SMILESCOc1ccc(Cl)cc1C(C#N)CC(C)C
InChIInChI=1S/C13H16ClNO/c1-9(2)6-10(8-15)12-7-11(14)4-5-13(12)16-3/h4-5,7,9-10H,6H2,1-3H3
InChIKeyNBBCPQDVCLMLAJ-UHFFFAOYSA-N
MW237.73 g/mol
LogP4.00
Rot. Bonds4

About 2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile

2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile (PubChem CID 82083990) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile
PubChem CID82083990
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile
SMILESCOc1ccc(Cl)cc1C(C#N)CC(C)C
InChIInChI=1S/C13H16ClNO/c1-9(2)6-10(8-15)12-7-11(14)4-5-13(12)16-3/h4-5,7,9-10H,6H2,1-3H3
InChIKeyNBBCPQDVCLMLAJ-UHFFFAOYSA-N
XLogP4.00
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-chloro-2-methoxyphenyl)-3-pyrrolidin-1-ylpropanenitrile
CID 82091614
2-(5-chloro-2-methoxyphenyl)-5-phenylpentanenitrile
CID 82137909
2-(5-chloro-2-methoxyphenyl)-3-methylhexanenitrile
CID 107886167
2-(5-chloro-2-methoxyphenyl)-4-methylpentanoic acid
CID 82089067
N-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbutyl]-1-cyanomethanesulfonamide
CID 97243863
2-(5-chloro-2-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanenitrile
CID 82140662
(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)propanenitrile;hydrochloride
CID 171260205
[1-(5-chloro-2-methoxyphenyl)-4-methylpentyl]hydrazine
CID 105207718
2-(1-bromopropan-2-yl)-4-chloro-1-methoxybenzene
CID 82091358
2-(5-chloro-2-methoxyphenyl)-2-cyclopentylacetonitrile
CID 79019427
1-(5-chloro-2-methoxyphenyl)-1-N-methylbutane-1,3-diamine
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3-(5-chloro-2-methoxyphenyl)-5-methylhexanamide
CID 112509592

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile (CID 82083990) is 2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile is COc1ccc(Cl)cc1C(C#N)CC(C)C.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile?
The InChIKey is NBBCPQDVCLMLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-9(2)6-10(8-15)12-7-11(14)4-5-13(12)16-3/h4-5,7,9-10H,6H2,1-3H3.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile?
2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile has a molecular weight of 237.73 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile is sourced from PubChem (CID 82083990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).