1-hydroxy-6-propan-2-ylcyclohex-3-ene-1-carbonitrile

C10H15NO — CID 14275909

IUPAC1-hydroxy-6-propan-2-ylcyclohex-3-ene-1-carbonitrile
SMILESCC(C)C1CC=CCC1(O)C#N
InChIInChI=1S/C10H15NO/c1-8(2)9-5-3-4-6-10(9,12)7-11/h3-4,8-9,12H,5-6H2,1-2H3
InChIKeyIVXNQAIABPCFAP-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.86
Rot. Bonds1

About 1-hydroxy-6-propan-2-ylcyclohex-3-ene-1-carbonitrile

1-hydroxy-6-propan-2-ylcyclohex-3-ene-1-carbonitrile (PubChem CID 14275909) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 1-hydroxy-6-propan-2-ylcyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name1-hydroxy-6-propan-2-ylcyclohex-3-ene-1-carbonitrile
PubChem CID14275909
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name1-hydroxy-6-propan-2-ylcyclohex-3-ene-1-carbonitrile
SMILESCC(C)C1CC=CCC1(O)C#N
InChIInChI=1S/C10H15NO/c1-8(2)9-5-3-4-6-10(9,12)7-11/h3-4,8-9,12H,5-6H2,1-2H3
InChIKeyIVXNQAIABPCFAP-UHFFFAOYSA-N
XLogP1.86
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-propan-2-ylcyclohex-3-ene-1-carbonitrile?
The IUPAC name of 1-hydroxy-6-propan-2-ylcyclohex-3-ene-1-carbonitrile (CID 14275909) is 1-hydroxy-6-propan-2-ylcyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for 1-hydroxy-6-propan-2-ylcyclohex-3-ene-1-carbonitrile?
The canonical SMILES for 1-hydroxy-6-propan-2-ylcyclohex-3-ene-1-carbonitrile is CC(C)C1CC=CCC1(O)C#N.
What is the InChIKey of 1-hydroxy-6-propan-2-ylcyclohex-3-ene-1-carbonitrile?
The InChIKey is IVXNQAIABPCFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-8(2)9-5-3-4-6-10(9,12)7-11/h3-4,8-9,12H,5-6H2,1-2H3.
What are the key properties of 1-hydroxy-6-propan-2-ylcyclohex-3-ene-1-carbonitrile?
1-hydroxy-6-propan-2-ylcyclohex-3-ene-1-carbonitrile has a molecular weight of 165.24 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-propan-2-ylcyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 14275909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).