2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]butanenitrile

C12H14ClNO2 — CID 104819040

IUPAC2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]butanenitrile
SMILESCCC(C#N)C(O)c1c(Cl)cccc1OC
InChIInChI=1S/C12H14ClNO2/c1-3-8(7-14)12(15)11-9(13)5-4-6-10(11)16-2/h4-6,8,12,15H,3H2,1-2H3
InChIKeyXNVYYQGVQJTNRA-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.93
Rot. Bonds4

About 2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]butanenitrile

2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]butanenitrile (PubChem CID 104819040) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]butanenitrile.

Molecular Properties

Compound Name2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]butanenitrile
PubChem CID104819040
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]butanenitrile
SMILESCCC(C#N)C(O)c1c(Cl)cccc1OC
InChIInChI=1S/C12H14ClNO2/c1-3-8(7-14)12(15)11-9(13)5-4-6-10(11)16-2/h4-6,8,12,15H,3H2,1-2H3
InChIKeyXNVYYQGVQJTNRA-UHFFFAOYSA-N
XLogP2.93
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[hydroxy-(2-methoxynaphthalen-1-yl)methyl]butanenitrile
CID 79130715
1-(2-chloro-6-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859154
2-amino-1-(2-chloro-6-methoxyphenyl)propan-1-ol
CID 84681417
2-(2-chloro-6-methoxyphenyl)-2-methoxyacetonitrile
CID 104819014
3-(2-chloro-6-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 104819043
S-[3-(2-chloro-6-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823155
2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]pentanenitrile
CID 79412323
2-(2-chloro-6-methoxyphenyl)-2-(2-methylanilino)acetonitrile
CID 104816454
1-(2-chloro-6-methoxyphenyl)-3-methylbutan-1-ol
CID 104817046
2-(2-chloro-6-methoxyphenyl)-2-(cyclopropylamino)acetonitrile
CID 104816442
4-(2-chloro-6-methoxyphenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 104817908
2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 104818478

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]butanenitrile?
The IUPAC name of 2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]butanenitrile (CID 104819040) is 2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]butanenitrile.
What is the SMILES notation for 2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]butanenitrile?
The canonical SMILES for 2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]butanenitrile is CCC(C#N)C(O)c1c(Cl)cccc1OC.
What is the InChIKey of 2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]butanenitrile?
The InChIKey is XNVYYQGVQJTNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-3-8(7-14)12(15)11-9(13)5-4-6-10(11)16-2/h4-6,8,12,15H,3H2,1-2H3.
What are the key properties of 2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]butanenitrile?
2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]butanenitrile has a molecular weight of 239.70 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]butanenitrile is sourced from PubChem (CID 104819040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).