methyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoate

C12H14ClNO6 — CID 171865217

IUPACmethyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoate
SMILESCOC(=O)c1cc(C(O)C(O)C(=O)OC)c(Cl)cc1N
InChIInChI=1S/C12H14ClNO6/c1-19-11(17)6-3-5(7(13)4-8(6)14)9(15)10(16)12(18)20-2/h3-4,9-10,15-16H,14H2,1-2H3
InChIKeyDRHLWGDSESKJJZ-UHFFFAOYSA-N
MW303.70 g/mol
LogP0.28
Rot. Bonds4

About methyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoate

methyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoate (PubChem CID 171865217) has the molecular formula C12H14ClNO6 and a molecular weight of 303.70 g/mol. Its IUPAC name is methyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoate
PubChem CID171865217
Molecular FormulaC12H14ClNO6
Molecular Weight303.70 g/mol
Exact Mass303.05
IUPAC Namemethyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoate
SMILESCOC(=O)c1cc(C(O)C(O)C(=O)OC)c(Cl)cc1N
InChIInChI=1S/C12H14ClNO6/c1-19-11(17)6-3-5(7(13)4-8(6)14)9(15)10(16)12(18)20-2/h3-4,9-10,15-16H,14H2,1-2H3
InChIKeyDRHLWGDSESKJJZ-UHFFFAOYSA-N
XLogP0.28
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.70
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-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-amino-5-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoate
CID 170829177
methyl 2-amino-5-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoate
CID 171882423
methyl 2-amino-4-chloro-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891383
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 3-(2-chloro-5-methylphenyl)-2,3-dihydroxypropanoate
CID 171863608
methyl 3-(2-chloro-4-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171863662
methyl 3-(4-amino-3,5-dichlorophenyl)-2,3-dihydroxypropanoate
CID 171864144
2-amino-5-chloro-3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
CID 171864715
methyl 4-amino-2-chloro-5-iodobenzoate
CID 11839203
methyl 2-amino-5-(3-amino-3-oxoprop-1-enyl)-4-chlorobenzoate
CID 169482798
2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
CID 171864523
methyl 3-(4-amino-5-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate
CID 171864078

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoate?
The IUPAC name of methyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoate (CID 171865217) is methyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoate.
What is the SMILES notation for methyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoate?
The canonical SMILES for methyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoate is COC(=O)c1cc(C(O)C(O)C(=O)OC)c(Cl)cc1N.
What is the InChIKey of methyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoate?
The InChIKey is DRHLWGDSESKJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO6/c1-19-11(17)6-3-5(7(13)4-8(6)14)9(15)10(16)12(18)20-2/h3-4,9-10,15-16H,14H2,1-2H3.
What are the key properties of methyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoate?
methyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoate has a molecular weight of 303.70 g/mol, XLogP of 0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoate is sourced from PubChem (CID 171865217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).