2-methoxy-5-pentan-3-ylbenzonitrile

C13H17NO — CID 117291789

IUPAC2-methoxy-5-pentan-3-ylbenzonitrile
SMILESCCC(CC)c1ccc(OC)c(C#N)c1
InChIInChI=1S/C13H17NO/c1-4-10(5-2)11-6-7-13(15-3)12(8-11)9-14/h6-8,10H,4-5H2,1-3H3
InChIKeySXDFKUSMWCJSJE-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.47
Rot. Bonds4

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

2-methoxy-5-pentan-3-ylbenzonitrile (PubChem CID 117291789) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 2-methoxy-5-pentan-3-ylbenzonitrile.

Molecular Properties

Compound Name2-methoxy-5-pentan-3-ylbenzonitrile
PubChem CID117291789
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name2-methoxy-5-pentan-3-ylbenzonitrile
SMILESCCC(CC)c1ccc(OC)c(C#N)c1
InChIInChI=1S/C13H17NO/c1-4-10(5-2)11-6-7-13(15-3)12(8-11)9-14/h6-8,10H,4-5H2,1-3H3
InChIKeySXDFKUSMWCJSJE-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

5-(1-chloroethyl)-2-methoxybenzonitrile
CID 86111325
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541
5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile
CID 171881743
3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid
CID 84787331
5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxybenzonitrile
CID 107140527
5-[cyano-(propan-2-ylamino)methyl]-2-methoxybenzonitrile
CID 65340823
5-[cyano-(2,2,2-trifluoroethylamino)methyl]-2-methoxybenzonitrile
CID 65340727
4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide
CID 171899660
2-methoxy-5-propanoylbenzonitrile
CID 39238144
2-(2-methoxy-5-pentan-3-ylphenyl)propan-2-amine
CID 117343688
5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile
CID 65420538
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-pentan-3-ylbenzonitrile?
The IUPAC name of 2-methoxy-5-pentan-3-ylbenzonitrile (CID 117291789) is 2-methoxy-5-pentan-3-ylbenzonitrile.
What is the SMILES notation for 2-methoxy-5-pentan-3-ylbenzonitrile?
The canonical SMILES for 2-methoxy-5-pentan-3-ylbenzonitrile is CCC(CC)c1ccc(OC)c(C#N)c1.
What is the InChIKey of 2-methoxy-5-pentan-3-ylbenzonitrile?
The InChIKey is SXDFKUSMWCJSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-4-10(5-2)11-6-7-13(15-3)12(8-11)9-14/h6-8,10H,4-5H2,1-3H3.
What are the key properties of 2-methoxy-5-pentan-3-ylbenzonitrile?
2-methoxy-5-pentan-3-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 2-methoxy-5-pentan-3-ylbenzonitrile is sourced from PubChem (CID 117291789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).