3-(3-chloro-2-methylphenyl)-3-hydroxy-1-methylcyclobutane-1-carbonitrile

C13H14ClNO — CID 177346308

IUPAC3-(3-chloro-2-methylphenyl)-3-hydroxy-1-methylcyclobutane-1-carbonitrile
SMILESCc1c(Cl)cccc1C1(O)CC(C)(C#N)C1
InChIInChI=1S/C13H14ClNO/c1-9-10(4-3-5-11(9)14)13(16)6-12(2,7-13)8-15/h3-5,16H,6-7H2,1-2H3
InChIKeyLODBWIWYGODCDZ-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.16
Rot. Bonds1

About 3-(3-chloro-2-methylphenyl)-3-hydroxy-1-methylcyclobutane-1-carbonitrile

3-(3-chloro-2-methylphenyl)-3-hydroxy-1-methylcyclobutane-1-carbonitrile (PubChem CID 177346308) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)-3-hydroxy-1-methylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-(3-chloro-2-methylphenyl)-3-hydroxy-1-methylcyclobutane-1-carbonitrile
PubChem CID177346308
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name3-(3-chloro-2-methylphenyl)-3-hydroxy-1-methylcyclobutane-1-carbonitrile
SMILESCc1c(Cl)cccc1C1(O)CC(C)(C#N)C1
InChIInChI=1S/C13H14ClNO/c1-9-10(4-3-5-11(9)14)13(16)6-12(2,7-13)8-15/h3-5,16H,6-7H2,1-2H3
InChIKeyLODBWIWYGODCDZ-UHFFFAOYSA-N
XLogP3.16
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylphenyl)-3-hydroxy-1-methylcyclobutane-1-carbonitrile?
The IUPAC name of 3-(3-chloro-2-methylphenyl)-3-hydroxy-1-methylcyclobutane-1-carbonitrile (CID 177346308) is 3-(3-chloro-2-methylphenyl)-3-hydroxy-1-methylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-(3-chloro-2-methylphenyl)-3-hydroxy-1-methylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-(3-chloro-2-methylphenyl)-3-hydroxy-1-methylcyclobutane-1-carbonitrile is Cc1c(Cl)cccc1C1(O)CC(C)(C#N)C1.
What is the InChIKey of 3-(3-chloro-2-methylphenyl)-3-hydroxy-1-methylcyclobutane-1-carbonitrile?
The InChIKey is LODBWIWYGODCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-9-10(4-3-5-11(9)14)13(16)6-12(2,7-13)8-15/h3-5,16H,6-7H2,1-2H3.
What are the key properties of 3-(3-chloro-2-methylphenyl)-3-hydroxy-1-methylcyclobutane-1-carbonitrile?
3-(3-chloro-2-methylphenyl)-3-hydroxy-1-methylcyclobutane-1-carbonitrile has a molecular weight of 235.71 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylphenyl)-3-hydroxy-1-methylcyclobutane-1-carbonitrile is sourced from PubChem (CID 177346308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).