1-(4-chlorophenyl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile

C12H12ClNO — CID 131483769

IUPAC1-(4-chlorophenyl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile
SMILESCC1(O)CC(C#N)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H12ClNO/c1-11(15)6-12(7-11,8-14)9-2-4-10(13)5-3-9/h2-5,15H,6-7H2,1H3
InChIKeyQOAVDIDJARIOFQ-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.65
Rot. Bonds1

About 1-(4-chlorophenyl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile

1-(4-chlorophenyl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile (PubChem CID 131483769) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile
PubChem CID131483769
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name1-(4-chlorophenyl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile
SMILESCC1(O)CC(C#N)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H12ClNO/c1-11(15)6-12(7-11,8-14)9-2-4-10(13)5-3-9/h2-5,15H,6-7H2,1H3
InChIKeyQOAVDIDJARIOFQ-UHFFFAOYSA-N
XLogP2.65
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile?
The IUPAC name of 1-(4-chlorophenyl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile (CID 131483769) is 1-(4-chlorophenyl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(4-chlorophenyl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-(4-chlorophenyl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile is CC1(O)CC(C#N)(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-(4-chlorophenyl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile?
The InChIKey is QOAVDIDJARIOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-11(15)6-12(7-11,8-14)9-2-4-10(13)5-3-9/h2-5,15H,6-7H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile?
1-(4-chlorophenyl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile has a molecular weight of 221.69 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile is sourced from PubChem (CID 131483769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).