methyl 2-amino-4-(3-chloro-2-oxopropyl)benzoate

C11H12ClNO3 — CID 134648563

IUPACmethyl 2-amino-4-(3-chloro-2-oxopropyl)benzoate
SMILESCOC(=O)c1ccc(CC(=O)CCl)cc1N
InChIInChI=1S/C11H12ClNO3/c1-16-11(15)9-3-2-7(5-10(9)13)4-8(14)6-12/h2-3,5H,4,6,13H2,1H3
InChIKeyFDOFJBYJHBDYSF-UHFFFAOYSA-N
MW241.67 g/mol
LogP1.41
Rot. Bonds4

About methyl 2-amino-4-(3-chloro-2-oxopropyl)benzoate

methyl 2-amino-4-(3-chloro-2-oxopropyl)benzoate (PubChem CID 134648563) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is methyl 2-amino-4-(3-chloro-2-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(3-chloro-2-oxopropyl)benzoate
PubChem CID134648563
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Namemethyl 2-amino-4-(3-chloro-2-oxopropyl)benzoate
SMILESCOC(=O)c1ccc(CC(=O)CCl)cc1N
InChIInChI=1S/C11H12ClNO3/c1-16-11(15)9-3-2-7(5-10(9)13)4-8(14)6-12/h2-3,5H,4,6,13H2,1H3
InChIKeyFDOFJBYJHBDYSF-UHFFFAOYSA-N
XLogP1.41
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.41
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'}

Analyze methyl 2-amino-4-(3-chloro-2-oxopropyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(chloromethyl)-4-(3-chloro-2-oxopropyl)benzoate
CID 134648612
methyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134635123
methyl 2-amino-4-(hydroxymethyl)benzoate
CID 602338
methyl 2-amino-4-(fluoromethyl)benzoate
CID 59164407
1-(4-amino-3-methylphenyl)-3-chloropropan-2-one
CID 118838029
ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134614553
methyl 2-amino-4-propanoylbenzoate
CID 134648502
methyl 2-amino-4-(phenoxymethyl)benzoate;hydrochloride
CID 68962145
1-(4-amino-3-sulfanylphenyl)-3-chloropropan-2-one
CID 130849043
methyl 2-amino-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 67514430
methyl 2-amino-4-tert-butylbenzoate
CID 45089764
1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one
CID 134627536

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(3-chloro-2-oxopropyl)benzoate?
The IUPAC name of methyl 2-amino-4-(3-chloro-2-oxopropyl)benzoate (CID 134648563) is methyl 2-amino-4-(3-chloro-2-oxopropyl)benzoate.
What is the SMILES notation for methyl 2-amino-4-(3-chloro-2-oxopropyl)benzoate?
The canonical SMILES for methyl 2-amino-4-(3-chloro-2-oxopropyl)benzoate is COC(=O)c1ccc(CC(=O)CCl)cc1N.
What is the InChIKey of methyl 2-amino-4-(3-chloro-2-oxopropyl)benzoate?
The InChIKey is FDOFJBYJHBDYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-16-11(15)9-3-2-7(5-10(9)13)4-8(14)6-12/h2-3,5H,4,6,13H2,1H3.
What are the key properties of methyl 2-amino-4-(3-chloro-2-oxopropyl)benzoate?
methyl 2-amino-4-(3-chloro-2-oxopropyl)benzoate has a molecular weight of 241.67 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(3-chloro-2-oxopropyl)benzoate is sourced from PubChem (CID 134648563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).