3-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one

C13H14ClNO2 — CID 115009672

IUPAC3-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESO=C1C2C(CO)C2CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO2/c14-9-3-1-8(2-4-9)5-15-6-10-11(7-16)12(10)13(15)17/h1-4,10-12,16H,5-7H2
InChIKeyWQNFMSLRPOCGMH-UHFFFAOYSA-N
MW251.71 g/mol
LogP1.54
Rot. Bonds3

About 3-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one

3-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 115009672) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID115009672
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name3-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESO=C1C2C(CO)C2CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO2/c14-9-3-1-8(2-4-9)5-15-6-10-11(7-16)12(10)13(15)17/h1-4,10-12,16H,5-7H2
InChIKeyWQNFMSLRPOCGMH-UHFFFAOYSA-N
XLogP1.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one (CID 115009672) is 3-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one is O=C1C2C(CO)C2CN1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is WQNFMSLRPOCGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c14-9-3-1-8(2-4-9)5-15-6-10-11(7-16)12(10)13(15)17/h1-4,10-12,16H,5-7H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one?
3-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 251.71 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 115009672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).