1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile

C14H17NO — CID 79136710

IUPAC1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile
SMILESCc1cccc(C(O)C2(C#N)CCCC2)c1
InChIInChI=1S/C14H17NO/c1-11-5-4-6-12(9-11)13(16)14(10-15)7-2-3-8-14/h4-6,9,13,16H,2-3,7-8H2,1H3
InChIKeyPMOGIROUTQNVOD-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.11
Rot. Bonds2

About 1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile

1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile (PubChem CID 79136710) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile
PubChem CID79136710
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile
SMILESCc1cccc(C(O)C2(C#N)CCCC2)c1
InChIInChI=1S/C14H17NO/c1-11-5-4-6-12(9-11)13(16)14(10-15)7-2-3-8-14/h4-6,9,13,16H,2-3,7-8H2,1H3
InChIKeyPMOGIROUTQNVOD-UHFFFAOYSA-N
XLogP3.11
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile (CID 79136710) is 1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile is Cc1cccc(C(O)C2(C#N)CCCC2)c1.
What is the InChIKey of 1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile?
The InChIKey is PMOGIROUTQNVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-11-5-4-6-12(9-11)13(16)14(10-15)7-2-3-8-14/h4-6,9,13,16H,2-3,7-8H2,1H3.
What are the key properties of 1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile?
1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile has a molecular weight of 215.30 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 79136710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).