4-chloro-2-methyl-3-oxo-N-phenylbutanamide

C11H12ClNO2 — CID 21287643

IUPAC4-chloro-2-methyl-3-oxo-N-phenylbutanamide
SMILESCC(C(=O)CCl)C(=O)Nc1ccccc1
InChIInChI=1S/C11H12ClNO2/c1-8(10(14)7-12)11(15)13-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,15)
InChIKeyWVIQQZZIPALOSD-UHFFFAOYSA-N
MW225.68 g/mol
LogP2.07
Rot. Bonds4

About 4-chloro-2-methyl-3-oxo-N-phenylbutanamide

4-chloro-2-methyl-3-oxo-N-phenylbutanamide (PubChem CID 21287643) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is 4-chloro-2-methyl-3-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name4-chloro-2-methyl-3-oxo-N-phenylbutanamide
PubChem CID21287643
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Name4-chloro-2-methyl-3-oxo-N-phenylbutanamide
SMILESCC(C(=O)CCl)C(=O)Nc1ccccc1
InChIInChI=1S/C11H12ClNO2/c1-8(10(14)7-12)11(15)13-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,15)
InChIKeyWVIQQZZIPALOSD-UHFFFAOYSA-N
XLogP2.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.07
H-Bond Donors ≤ 51
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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Related Compounds

(2S)-2,4-dichloro-3-oxo-N-phenylbutanamide
CID 98058305
5-anilino-4-methyl-5-oxopentanoic acid
CID 58720000
4-methyl-N-phenyl-2-sulfanylpentanamide
CID 162738947
(2R)-2-amino-N-phenylpropanamide
CID 10607114
2,4-diacetyl-N,N'-diphenylpentanediamide
CID 5218868
(2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide
CID 88902411
2-isocyano-4-methyl-N-phenylpentanamide
CID 71322028
2-(1-anilino-1-oxopropan-2-yl)oxy-N-phenylpropanamide
CID 141218606
(2R)-2-methoxy-N-phenylpropanamide
CID 11805321
2-methyl-N-phenylpentanamide
CID 4627801
4-anilino-3-methyl-4-oxobutanoic acid;ethane
CID 90916369
1-(2-chloropropyl)-3-phenylurea
CID 70181020

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-3-oxo-N-phenylbutanamide?
The IUPAC name of 4-chloro-2-methyl-3-oxo-N-phenylbutanamide (CID 21287643) is 4-chloro-2-methyl-3-oxo-N-phenylbutanamide.
What is the SMILES notation for 4-chloro-2-methyl-3-oxo-N-phenylbutanamide?
The canonical SMILES for 4-chloro-2-methyl-3-oxo-N-phenylbutanamide is CC(C(=O)CCl)C(=O)Nc1ccccc1.
What is the InChIKey of 4-chloro-2-methyl-3-oxo-N-phenylbutanamide?
The InChIKey is WVIQQZZIPALOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-8(10(14)7-12)11(15)13-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,15).
What are the key properties of 4-chloro-2-methyl-3-oxo-N-phenylbutanamide?
4-chloro-2-methyl-3-oxo-N-phenylbutanamide has a molecular weight of 225.68 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-3-oxo-N-phenylbutanamide is sourced from PubChem (CID 21287643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).