3-amino-5-(1,2,3-trihydroxypropyl)benzoic acid

C10H13NO5 — CID 170818309

IUPAC3-amino-5-(1,2,3-trihydroxypropyl)benzoic acid
SMILESNc1cc(C(=O)O)cc(C(O)C(O)CO)c1
InChIInChI=1S/C10H13NO5/c11-7-2-5(9(14)8(13)4-12)1-6(3-7)10(15)16/h1-3,8-9,12-14H,4,11H2,(H,15,16)
InChIKeyIUAQJHIZIAWDHM-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.65
Rot. Bonds4

About 3-amino-5-(1,2,3-trihydroxypropyl)benzoic acid

3-amino-5-(1,2,3-trihydroxypropyl)benzoic acid (PubChem CID 170818309) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-amino-5-(1,2,3-trihydroxypropyl)benzoic acid.

Molecular Properties

Compound Name3-amino-5-(1,2,3-trihydroxypropyl)benzoic acid
PubChem CID170818309
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name3-amino-5-(1,2,3-trihydroxypropyl)benzoic acid
SMILESNc1cc(C(=O)O)cc(C(O)C(O)CO)c1
InChIInChI=1S/C10H13NO5/c11-7-2-5(9(14)8(13)4-12)1-6(3-7)10(15)16/h1-3,8-9,12-14H,4,11H2,(H,15,16)
InChIKeyIUAQJHIZIAWDHM-UHFFFAOYSA-N
XLogP-0.65
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1,2,3-trihydroxypropyl)pyridine-3-carboxylic acid
CID 170817946
3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzoic acid
CID 170828294
5-(1,2-dihydroxy-3-sulfanylpropyl)benzene-1,3-dicarboxylic acid
CID 170820725
3,5-diaminobenzoic acid;hydrochloride
CID 43835047
5-aminobenzene-1,3-dicarboxylic acid;zinc
CID 174938502
disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride
CID 173081060
3-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171899448
4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878356
1-(3-amino-5-methoxyphenyl)propane-1,2,3-triol
CID 170817963
5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine
CID 142851105
3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171898518
4-hydroxy-3-(1,2,3-trihydroxypropyl)benzoic acid
CID 170818202

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(1,2,3-trihydroxypropyl)benzoic acid?
The IUPAC name of 3-amino-5-(1,2,3-trihydroxypropyl)benzoic acid (CID 170818309) is 3-amino-5-(1,2,3-trihydroxypropyl)benzoic acid.
What is the SMILES notation for 3-amino-5-(1,2,3-trihydroxypropyl)benzoic acid?
The canonical SMILES for 3-amino-5-(1,2,3-trihydroxypropyl)benzoic acid is Nc1cc(C(=O)O)cc(C(O)C(O)CO)c1.
What is the InChIKey of 3-amino-5-(1,2,3-trihydroxypropyl)benzoic acid?
The InChIKey is IUAQJHIZIAWDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c11-7-2-5(9(14)8(13)4-12)1-6(3-7)10(15)16/h1-3,8-9,12-14H,4,11H2,(H,15,16).
What are the key properties of 3-amino-5-(1,2,3-trihydroxypropyl)benzoic acid?
3-amino-5-(1,2,3-trihydroxypropyl)benzoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.65, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(1,2,3-trihydroxypropyl)benzoic acid is sourced from PubChem (CID 170818309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).