1-(cyclohexen-1-yl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile

C12H17NO — CID 134968683

IUPAC1-(cyclohexen-1-yl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile
SMILESCC1(O)CC(C#N)(C2=CCCCC2)C1
InChIInChI=1S/C12H17NO/c1-11(14)7-12(8-11,9-13)10-5-3-2-4-6-10/h5,14H,2-4,6-8H2,1H3
InChIKeyVRMLAJZZVGCKFQ-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.54
Rot. Bonds1

About 1-(cyclohexen-1-yl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile

1-(cyclohexen-1-yl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile (PubChem CID 134968683) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile
PubChem CID134968683
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-(cyclohexen-1-yl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile
SMILESCC1(O)CC(C#N)(C2=CCCCC2)C1
InChIInChI=1S/C12H17NO/c1-11(14)7-12(8-11,9-13)10-5-3-2-4-6-10/h5,14H,2-4,6-8H2,1H3
InChIKeyVRMLAJZZVGCKFQ-UHFFFAOYSA-N
XLogP2.54
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexen-1-yl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile?
The IUPAC name of 1-(cyclohexen-1-yl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile (CID 134968683) is 1-(cyclohexen-1-yl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(cyclohexen-1-yl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-(cyclohexen-1-yl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile is CC1(O)CC(C#N)(C2=CCCCC2)C1.
What is the InChIKey of 1-(cyclohexen-1-yl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile?
The InChIKey is VRMLAJZZVGCKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-11(14)7-12(8-11,9-13)10-5-3-2-4-6-10/h5,14H,2-4,6-8H2,1H3.
What are the key properties of 1-(cyclohexen-1-yl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile?
1-(cyclohexen-1-yl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile has a molecular weight of 191.27 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile is sourced from PubChem (CID 134968683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).