N-(1-chloro-2-oxobutyl)benzamide

C11H12ClNO2 — CID 13139265

IUPACN-(1-chloro-2-oxobutyl)benzamide
SMILESCCC(=O)C(Cl)NC(=O)c1ccccc1
InChIInChI=1S/C11H12ClNO2/c1-2-9(14)10(12)13-11(15)8-6-4-3-5-7-8/h3-7,10H,2H2,1H3,(H,13,15)
InChIKeyPJHHUTKTCOSIAO-UHFFFAOYSA-N
MW225.68 g/mol
LogP1.96
Rot. Bonds4

About N-(1-chloro-2-oxobutyl)benzamide

N-(1-chloro-2-oxobutyl)benzamide (PubChem CID 13139265) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is N-(1-chloro-2-oxobutyl)benzamide.

Molecular Properties

Compound NameN-(1-chloro-2-oxobutyl)benzamide
PubChem CID13139265
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC NameN-(1-chloro-2-oxobutyl)benzamide
SMILESCCC(=O)C(Cl)NC(=O)c1ccccc1
InChIInChI=1S/C11H12ClNO2/c1-2-9(14)10(12)13-11(15)8-6-4-3-5-7-8/h3-7,10H,2H2,1H3,(H,13,15)
InChIKeyPJHHUTKTCOSIAO-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-(1-bromo-2-oxobutyl)benzamide
CID 13139261
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CID 15497672
N-[1-(propanoylamino)ethyl]benzamide
CID 123943700
N-(1-chloropentyl)benzamide
CID 154358932
N-(1-chloropropan-2-yl)benzamide
CID 3683093
N-[2,2-dichloro-1-(methylamino)ethyl]benzamide
CID 10868605
N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 13129547
N-(1-(18F)fluoropropan-2-yl)(18F)benzamide
CID 177440113
N-(1-methoxypropyl)benzamide
CID 102478557
N-(2,2-dichloro-1-methoxyethyl)benzamide
CID 3544420
4-oxohexan-3-yl 2-benzamido-2-phenylacetate
CID 118265046
4-benzoylheptane-3,5-dione
CID 107431218

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-oxobutyl)benzamide?
The IUPAC name of N-(1-chloro-2-oxobutyl)benzamide (CID 13139265) is N-(1-chloro-2-oxobutyl)benzamide.
What is the SMILES notation for N-(1-chloro-2-oxobutyl)benzamide?
The canonical SMILES for N-(1-chloro-2-oxobutyl)benzamide is CCC(=O)C(Cl)NC(=O)c1ccccc1.
What is the InChIKey of N-(1-chloro-2-oxobutyl)benzamide?
The InChIKey is PJHHUTKTCOSIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-2-9(14)10(12)13-11(15)8-6-4-3-5-7-8/h3-7,10H,2H2,1H3,(H,13,15).
What are the key properties of N-(1-chloro-2-oxobutyl)benzamide?
N-(1-chloro-2-oxobutyl)benzamide has a molecular weight of 225.68 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-oxobutyl)benzamide is sourced from PubChem (CID 13139265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).