2-amino-5-chloro-3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid

C11H12ClNO6 — CID 171864715

IUPAC2-amino-5-chloro-3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
SMILESCOC(=O)C(O)C(O)c1cc(Cl)cc(C(=O)O)c1N
InChIInChI=1S/C11H12ClNO6/c1-19-11(18)9(15)8(14)5-2-4(12)3-6(7(5)13)10(16)17/h2-3,8-9,14-15H,13H2,1H3,(H,16,17)
InChIKeyBXBAGPLWKVVHQM-UHFFFAOYSA-N
MW289.67 g/mol
LogP0.19
Rot. Bonds4

About 2-amino-5-chloro-3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid

2-amino-5-chloro-3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid (PubChem CID 171864715) has the molecular formula C11H12ClNO6 and a molecular weight of 289.67 g/mol. Its IUPAC name is 2-amino-5-chloro-3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid.

Molecular Properties

Compound Name2-amino-5-chloro-3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
PubChem CID171864715
Molecular FormulaC11H12ClNO6
Molecular Weight289.67 g/mol
Exact Mass289.04
IUPAC Name2-amino-5-chloro-3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
SMILESCOC(=O)C(O)C(O)c1cc(Cl)cc(C(=O)O)c1N
InChIInChI=1S/C11H12ClNO6/c1-19-11(18)9(15)8(14)5-2-4(12)3-6(7(5)13)10(16)17/h2-3,8-9,14-15H,13H2,1H3,(H,16,17)
InChIKeyBXBAGPLWKVVHQM-UHFFFAOYSA-N
XLogP0.19
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.67
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-chloro-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid
CID 171890878
2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid
CID 171885502
2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
CID 171864523
2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid
CID 171864667
2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-fluorobenzoic acid
CID 171864337
methyl 3-(4-amino-3,5-dichlorophenyl)-2,3-dihydroxypropanoate
CID 171864144
methyl 3-(5-chloro-2-formylphenyl)-2,3-dihydroxypropanoate
CID 171863945
methyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoate
CID 171865217
methyl 3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863884
methyl 3-(2-chloro-4-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171863662
methyl 3-(2-chloro-5-methylphenyl)-2,3-dihydroxypropanoate
CID 171863608
methyl 3-(4-chloro-2-pyridinyl)-2,3-dihydroxypropanoate
CID 171863547

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid?
The IUPAC name of 2-amino-5-chloro-3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid (CID 171864715) is 2-amino-5-chloro-3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid.
What is the SMILES notation for 2-amino-5-chloro-3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid?
The canonical SMILES for 2-amino-5-chloro-3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid is COC(=O)C(O)C(O)c1cc(Cl)cc(C(=O)O)c1N.
What is the InChIKey of 2-amino-5-chloro-3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid?
The InChIKey is BXBAGPLWKVVHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO6/c1-19-11(18)9(15)8(14)5-2-4(12)3-6(7(5)13)10(16)17/h2-3,8-9,14-15H,13H2,1H3,(H,16,17).
What are the key properties of 2-amino-5-chloro-3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid?
2-amino-5-chloro-3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid has a molecular weight of 289.67 g/mol, XLogP of 0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chloro-3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid is sourced from PubChem (CID 171864715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).