3-methoxy-5-pentan-2-ylbenzonitrile

C13H17NO — CID 22134597

IUPAC3-methoxy-5-pentan-2-ylbenzonitrile
SMILESCCCC(C)c1cc(C#N)cc(OC)c1
InChIInChI=1S/C13H17NO/c1-4-5-10(2)12-6-11(9-14)7-13(8-12)15-3/h6-8,10H,4-5H2,1-3H3
InChIKeyAPFOKJVGMNPTHS-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.47
Rot. Bonds4

About 3-methoxy-5-pentan-2-ylbenzonitrile

3-methoxy-5-pentan-2-ylbenzonitrile (PubChem CID 22134597) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 3-methoxy-5-pentan-2-ylbenzonitrile.

Molecular Properties

Compound Name3-methoxy-5-pentan-2-ylbenzonitrile
PubChem CID22134597
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name3-methoxy-5-pentan-2-ylbenzonitrile
SMILESCCCC(C)c1cc(C#N)cc(OC)c1
InChIInChI=1S/C13H17NO/c1-4-5-10(2)12-6-11(9-14)7-13(8-12)15-3/h6-8,10H,4-5H2,1-3H3
InChIKeyAPFOKJVGMNPTHS-UHFFFAOYSA-N
XLogP3.47
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(difluoromethyl)-5-methoxybenzonitrile
CID 68719258
butane;3-pentan-2-ylbenzonitrile
CID 142253626
3-methoxy-5-(2-methylpropoxy)benzonitrile
CID 103566832
2-[(3,5-dimethoxyphenyl)-hydroxymethyl]pentanenitrile
CID 79413244
1-bromo-3-hexan-2-yl-5-methoxybenzene
CID 54002758
3-methoxy-5-(3-methyl-5-sulfanylpentoxy)benzonitrile
CID 103568381
2-[3-methoxy-5-[(2R)-pentan-2-yl]phenyl]pyridine
CID 162398238
3-[(E)-but-2-enoxy]-5-methoxybenzonitrile
CID 103567035
3-(2-cyanoethoxy)-5-methoxybenzonitrile
CID 103566780
3-methoxy-5-prop-2-enoxybenzonitrile
CID 103566833
3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile
CID 103566906
3-(3-cyano-5-methoxyphenoxy)propanoic acid
CID 103566186

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-pentan-2-ylbenzonitrile?
The IUPAC name of 3-methoxy-5-pentan-2-ylbenzonitrile (CID 22134597) is 3-methoxy-5-pentan-2-ylbenzonitrile.
What is the SMILES notation for 3-methoxy-5-pentan-2-ylbenzonitrile?
The canonical SMILES for 3-methoxy-5-pentan-2-ylbenzonitrile is CCCC(C)c1cc(C#N)cc(OC)c1.
What is the InChIKey of 3-methoxy-5-pentan-2-ylbenzonitrile?
The InChIKey is APFOKJVGMNPTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-4-5-10(2)12-6-11(9-14)7-13(8-12)15-3/h6-8,10H,4-5H2,1-3H3.
What are the key properties of 3-methoxy-5-pentan-2-ylbenzonitrile?
3-methoxy-5-pentan-2-ylbenzonitrile has a molecular weight of 203.28 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-pentan-2-ylbenzonitrile is sourced from PubChem (CID 22134597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).