methyl 3-acetamido-4-chlorobenzoate

C10H10ClNO3 — CID 820781

IUPACmethyl 3-acetamido-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(C)=O)c1
InChIInChI=1S/C10H10ClNO3/c1-6(13)12-9-5-7(10(14)15-2)3-4-8(9)11/h3-5H,1-2H3,(H,12,13)
InChIKeyHBUXTEJUSPXOQJ-UHFFFAOYSA-N
MW227.65 g/mol
LogP2.09
Rot. Bonds2

About methyl 3-acetamido-4-chlorobenzoate

methyl 3-acetamido-4-chlorobenzoate (PubChem CID 820781) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is methyl 3-acetamido-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-acetamido-4-chlorobenzoate
PubChem CID820781
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Namemethyl 3-acetamido-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(C)=O)c1
InChIInChI=1S/C10H10ClNO3/c1-6(13)12-9-5-7(10(14)15-2)3-4-8(9)11/h3-5H,1-2H3,(H,12,13)
InChIKeyHBUXTEJUSPXOQJ-UHFFFAOYSA-N
XLogP2.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-(propionylamino)benzoate
CID 730634
Methyl 2-amino-4-((2,5-dichlorophenyl)carbamoyl)benzoate
CID 761588
Benzoic acid, 2-((2,6-dichloro-3-methylphenyl)amino)-, methyl ester
CID 76743
4-Chloro-N-(3-oxo-1,3-dihydro-isobenzofuran-5-yl)-benzamide
CID 738090
Methyl 3-{[(4-chloroanilino)carbonyl]amino}benzoate
CID 2806336
Benzoic acid, 3,5-diamino-4-chloro-, 2-methylpropyl ester
CID 118368
Methyl 3-[(2,4-dichlorophenyl)carbamoylamino]benzoate
CID 2806337
Methyl 3-[(2-chlorobenzoyl)carbamoylamino]benzoate
CID 2806346
Methyl 3-{[(2-chloroanilino)carbothioyl]amino}benzoate
CID 2806369
Methyl 3-benzamidobenzoate
CID 730618
Methyl 3-[(2,2-dimethylpropanoyl)amino]benzoate
CID 2806328
2-Acetamido-5-chlorobenzoic Acid Methyl Ester
CID 4640571

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-4-chlorobenzoate?
The IUPAC name of methyl 3-acetamido-4-chlorobenzoate (CID 820781) is methyl 3-acetamido-4-chlorobenzoate.
What is the SMILES notation for methyl 3-acetamido-4-chlorobenzoate?
The canonical SMILES for methyl 3-acetamido-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(NC(C)=O)c1.
What is the InChIKey of methyl 3-acetamido-4-chlorobenzoate?
The InChIKey is HBUXTEJUSPXOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c1-6(13)12-9-5-7(10(14)15-2)3-4-8(9)11/h3-5H,1-2H3,(H,12,13).
What are the key properties of methyl 3-acetamido-4-chlorobenzoate?
methyl 3-acetamido-4-chlorobenzoate has a molecular weight of 227.65 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-4-chlorobenzoate is sourced from PubChem (CID 820781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).