(1S)-1-(hydroxymethyl)-3-oxocyclohexane-1-carbonitrile

C8H11NO2 — CID 15410919

IUPAC(1S)-1-(hydroxymethyl)-3-oxocyclohexane-1-carbonitrile
SMILESN#C[C@]1(CO)CCCC(=O)C1
InChIInChI=1S/C8H11NO2/c9-5-8(6-10)3-1-2-7(11)4-8/h10H,1-4,6H2/t8-/m0/s1
InChIKeyIDLUXGMSLWWRIY-QMMMGPOBSA-N
MW153.18 g/mol
LogP0.63
Rot. Bonds1

About (1S)-1-(hydroxymethyl)-3-oxocyclohexane-1-carbonitrile

(1S)-1-(hydroxymethyl)-3-oxocyclohexane-1-carbonitrile (PubChem CID 15410919) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (1S)-1-(hydroxymethyl)-3-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name(1S)-1-(hydroxymethyl)-3-oxocyclohexane-1-carbonitrile
PubChem CID15410919
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(1S)-1-(hydroxymethyl)-3-oxocyclohexane-1-carbonitrile
SMILESN#C[C@]1(CO)CCCC(=O)C1
InChIInChI=1S/C8H11NO2/c9-5-8(6-10)3-1-2-7(11)4-8/h10H,1-4,6H2/t8-/m0/s1
InChIKeyIDLUXGMSLWWRIY-QMMMGPOBSA-N
XLogP0.63
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-hydroxy-3-oxocyclohexane-1-carboxylic acid
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1-(1,3-dithian-2-yl)-3-oxocyclohexane-1-carbonitrile
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2-(hydroxymethyl)-1,3-dihydroindene-2-carbonitrile
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1-benzyl-4-oxocyclohexane-1-carbonitrile
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1-(1-hydroxypropan-2-yl)-2-oxocyclopentane-1-carbonitrile
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1-(3,4-dimethylphenyl)-3-oxocyclohexane-1-carbonitrile
CID 143506201
1-butyl-4-oxocyclohexane-1-carbonitrile
CID 13146578
1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyclobutane-1-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(hydroxymethyl)-3-oxocyclohexane-1-carbonitrile?
The IUPAC name of (1S)-1-(hydroxymethyl)-3-oxocyclohexane-1-carbonitrile (CID 15410919) is (1S)-1-(hydroxymethyl)-3-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for (1S)-1-(hydroxymethyl)-3-oxocyclohexane-1-carbonitrile?
The canonical SMILES for (1S)-1-(hydroxymethyl)-3-oxocyclohexane-1-carbonitrile is N#C[C@]1(CO)CCCC(=O)C1.
What is the InChIKey of (1S)-1-(hydroxymethyl)-3-oxocyclohexane-1-carbonitrile?
The InChIKey is IDLUXGMSLWWRIY-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H11NO2/c9-5-8(6-10)3-1-2-7(11)4-8/h10H,1-4,6H2/t8-/m0/s1.
What are the key properties of (1S)-1-(hydroxymethyl)-3-oxocyclohexane-1-carbonitrile?
(1S)-1-(hydroxymethyl)-3-oxocyclohexane-1-carbonitrile has a molecular weight of 153.18 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(hydroxymethyl)-3-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 15410919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).