2-chloro-N-cyclohexyl-N-methyl-3-oxobutanamide

C11H18ClNO2 — CID 139911668

IUPAC2-chloro-N-cyclohexyl-N-methyl-3-oxobutanamide
SMILESCC(=O)C(Cl)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C11H18ClNO2/c1-8(14)10(12)11(15)13(2)9-6-4-3-5-7-9/h9-10H,3-7H2,1-2H3
InChIKeyWQZIMDDWRAZKTK-UHFFFAOYSA-N
MW231.72 g/mol
LogP1.97
Rot. Bonds3

About 2-chloro-N-cyclohexyl-N-methyl-3-oxobutanamide

2-chloro-N-cyclohexyl-N-methyl-3-oxobutanamide (PubChem CID 139911668) has the molecular formula C11H18ClNO2 and a molecular weight of 231.72 g/mol. Its IUPAC name is 2-chloro-N-cyclohexyl-N-methyl-3-oxobutanamide.

Molecular Properties

Compound Name2-chloro-N-cyclohexyl-N-methyl-3-oxobutanamide
PubChem CID139911668
Molecular FormulaC11H18ClNO2
Molecular Weight231.72 g/mol
Exact Mass231.10
IUPAC Name2-chloro-N-cyclohexyl-N-methyl-3-oxobutanamide
SMILESCC(=O)C(Cl)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C11H18ClNO2/c1-8(14)10(12)11(15)13(2)9-6-4-3-5-7-9/h9-10H,3-7H2,1-2H3
InChIKeyWQZIMDDWRAZKTK-UHFFFAOYSA-N
XLogP1.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclohexyl-N-methyl-3-oxobutanamide?
The IUPAC name of 2-chloro-N-cyclohexyl-N-methyl-3-oxobutanamide (CID 139911668) is 2-chloro-N-cyclohexyl-N-methyl-3-oxobutanamide.
What is the SMILES notation for 2-chloro-N-cyclohexyl-N-methyl-3-oxobutanamide?
The canonical SMILES for 2-chloro-N-cyclohexyl-N-methyl-3-oxobutanamide is CC(=O)C(Cl)C(=O)N(C)C1CCCCC1.
What is the InChIKey of 2-chloro-N-cyclohexyl-N-methyl-3-oxobutanamide?
The InChIKey is WQZIMDDWRAZKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO2/c1-8(14)10(12)11(15)13(2)9-6-4-3-5-7-9/h9-10H,3-7H2,1-2H3.
What are the key properties of 2-chloro-N-cyclohexyl-N-methyl-3-oxobutanamide?
2-chloro-N-cyclohexyl-N-methyl-3-oxobutanamide has a molecular weight of 231.72 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclohexyl-N-methyl-3-oxobutanamide is sourced from PubChem (CID 139911668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).