methyl 5-amino-2-(1-chloro-2-oxopropyl)benzoate

C11H12ClNO3 — CID 131331091

IUPACmethyl 5-amino-2-(1-chloro-2-oxopropyl)benzoate
SMILESCOC(=O)c1cc(N)ccc1C(Cl)C(C)=O
InChIInChI=1S/C11H12ClNO3/c1-6(14)10(12)8-4-3-7(13)5-9(8)11(15)16-2/h3-5,10H,13H2,1-2H3
InChIKeyZXEKGZOSELORLL-UHFFFAOYSA-N
MW241.67 g/mol
LogP1.92
Rot. Bonds3

About methyl 5-amino-2-(1-chloro-2-oxopropyl)benzoate

methyl 5-amino-2-(1-chloro-2-oxopropyl)benzoate (PubChem CID 131331091) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is methyl 5-amino-2-(1-chloro-2-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(1-chloro-2-oxopropyl)benzoate
PubChem CID131331091
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Namemethyl 5-amino-2-(1-chloro-2-oxopropyl)benzoate
SMILESCOC(=O)c1cc(N)ccc1C(Cl)C(C)=O
InChIInChI=1S/C11H12ClNO3/c1-6(14)10(12)8-4-3-7(13)5-9(8)11(15)16-2/h3-5,10H,13H2,1-2H3
InChIKeyZXEKGZOSELORLL-UHFFFAOYSA-N
XLogP1.92
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 4-amino-2-(1-bromo-2-oxopropyl)benzoate
CID 131331986
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
1-[4-amino-2-(chloromethyl)phenyl]-1-chloropropan-2-one
CID 118804167
methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-5-aminobenzoate
CID 171876567
methyl 5-amino-2-iodooxybenzoate
CID 170212136
methyl 2-(2-amino-1-chloro-2-oxoethyl)benzoate
CID 174762965
methyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832798
methyl 4-amino-2-sulfanylbenzoate
CID 91874278
dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
2-(4-amino-2-methoxycarbonylphenoxy)propanoic acid
CID 106955759

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(1-chloro-2-oxopropyl)benzoate?
The IUPAC name of methyl 5-amino-2-(1-chloro-2-oxopropyl)benzoate (CID 131331091) is methyl 5-amino-2-(1-chloro-2-oxopropyl)benzoate.
What is the SMILES notation for methyl 5-amino-2-(1-chloro-2-oxopropyl)benzoate?
The canonical SMILES for methyl 5-amino-2-(1-chloro-2-oxopropyl)benzoate is COC(=O)c1cc(N)ccc1C(Cl)C(C)=O.
What is the InChIKey of methyl 5-amino-2-(1-chloro-2-oxopropyl)benzoate?
The InChIKey is ZXEKGZOSELORLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-6(14)10(12)8-4-3-7(13)5-9(8)11(15)16-2/h3-5,10H,13H2,1-2H3.
What are the key properties of methyl 5-amino-2-(1-chloro-2-oxopropyl)benzoate?
methyl 5-amino-2-(1-chloro-2-oxopropyl)benzoate has a molecular weight of 241.67 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(1-chloro-2-oxopropyl)benzoate is sourced from PubChem (CID 131331091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).