1-hydroxy-2-methoxycyclohexane-1-carbonitrile

C8H13NO2 — CID 86013365

IUPAC1-hydroxy-2-methoxycyclohexane-1-carbonitrile
SMILESCOC1CCCCC1(O)C#N
InChIInChI=1S/C8H13NO2/c1-11-7-4-2-3-5-8(7,10)6-9/h7,10H,2-5H2,1H3
InChIKeyVOUCMDLGUPSRSL-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.83
Rot. Bonds1

About 1-hydroxy-2-methoxycyclohexane-1-carbonitrile

1-hydroxy-2-methoxycyclohexane-1-carbonitrile (PubChem CID 86013365) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 1-hydroxy-2-methoxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-hydroxy-2-methoxycyclohexane-1-carbonitrile
PubChem CID86013365
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name1-hydroxy-2-methoxycyclohexane-1-carbonitrile
SMILESCOC1CCCCC1(O)C#N
InChIInChI=1S/C8H13NO2/c1-11-7-4-2-3-5-8(7,10)6-9/h7,10H,2-5H2,1H3
InChIKeyVOUCMDLGUPSRSL-UHFFFAOYSA-N
XLogP0.83
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-methoxycyclohexane-1-carbonitrile?
The IUPAC name of 1-hydroxy-2-methoxycyclohexane-1-carbonitrile (CID 86013365) is 1-hydroxy-2-methoxycyclohexane-1-carbonitrile.
What is the SMILES notation for 1-hydroxy-2-methoxycyclohexane-1-carbonitrile?
The canonical SMILES for 1-hydroxy-2-methoxycyclohexane-1-carbonitrile is COC1CCCCC1(O)C#N.
What is the InChIKey of 1-hydroxy-2-methoxycyclohexane-1-carbonitrile?
The InChIKey is VOUCMDLGUPSRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-11-7-4-2-3-5-8(7,10)6-9/h7,10H,2-5H2,1H3.
What are the key properties of 1-hydroxy-2-methoxycyclohexane-1-carbonitrile?
1-hydroxy-2-methoxycyclohexane-1-carbonitrile has a molecular weight of 155.20 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-methoxycyclohexane-1-carbonitrile is sourced from PubChem (CID 86013365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).