methyl 4-(3-chloroanilino)-4-oxobutanoate

C11H12ClNO3 — CID 647202

IUPACmethyl 4-(3-chloroanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C11H12ClNO3/c1-16-11(15)6-5-10(14)13-9-4-2-3-8(12)7-9/h2-4,7H,5-6H2,1H3,(H,13,14)
InChIKeyTUAOEXYJOVOKCK-UHFFFAOYSA-N
MW241.67 g/mol
LogP2.23
Rot. Bonds4

About methyl 4-(3-chloroanilino)-4-oxobutanoate

methyl 4-(3-chloroanilino)-4-oxobutanoate (PubChem CID 647202) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is methyl 4-(3-chloroanilino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3-chloroanilino)-4-oxobutanoate
PubChem CID647202
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Namemethyl 4-(3-chloroanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C11H12ClNO3/c1-16-11(15)6-5-10(14)13-9-4-2-3-8(12)7-9/h2-4,7H,5-6H2,1H3,(H,13,14)
InChIKeyTUAOEXYJOVOKCK-UHFFFAOYSA-N
XLogP2.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Chlorpropham
CID 2728
N-(3-Chlorophenyl)acetamide
CID 11493
N-(2,5-Dichlorophenyl)succinamic acid
CID 213146
Methyl N-(3-chlorophenyl)carbamate
CID 16529
N-(3-chlorophenyl)pivalamide
CID 532035
N-(3-Chlorophenyl)-3-oxobutanamide
CID 75487
N-(4-Chlorophenyl)propanamide
CID 17692
4'-Chlorosuccinanilic acid
CID 223382
N-(3-chlorophenyl)prop-2-enamide
CID 245968
4-[(3-Chlorophenyl)amino]-4-oxobutanoic acid
CID 749489
Ethyl (3-chlorophenyl)carbamate
CID 247900
4-(5-Chloro-2-methylanilino)-4-oxobutanoic acid
CID 693078

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloroanilino)-4-oxobutanoate?
The IUPAC name of methyl 4-(3-chloroanilino)-4-oxobutanoate (CID 647202) is methyl 4-(3-chloroanilino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(3-chloroanilino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(3-chloroanilino)-4-oxobutanoate is COC(=O)CCC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of methyl 4-(3-chloroanilino)-4-oxobutanoate?
The InChIKey is TUAOEXYJOVOKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-16-11(15)6-5-10(14)13-9-4-2-3-8(12)7-9/h2-4,7H,5-6H2,1H3,(H,13,14).
What are the key properties of methyl 4-(3-chloroanilino)-4-oxobutanoate?
methyl 4-(3-chloroanilino)-4-oxobutanoate has a molecular weight of 241.67 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloroanilino)-4-oxobutanoate is sourced from PubChem (CID 647202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).