3-amino-5-(2-carboxyethenyl)benzoic acid

C10H9NO4 — CID 169460729

IUPAC3-amino-5-(2-carboxyethenyl)benzoic acid
SMILESNc1cc(C=CC(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C10H9NO4/c11-8-4-6(1-2-9(12)13)3-7(5-8)10(14)15/h1-5H,11H2,(H,12,13)(H,14,15)
InChIKeyJMIIGZMLZXEQIY-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.06
Rot. Bonds3

About 3-amino-5-(2-carboxyethenyl)benzoic acid

3-amino-5-(2-carboxyethenyl)benzoic acid (PubChem CID 169460729) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 3-amino-5-(2-carboxyethenyl)benzoic acid.

Molecular Properties

Compound Name3-amino-5-(2-carboxyethenyl)benzoic acid
PubChem CID169460729
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name3-amino-5-(2-carboxyethenyl)benzoic acid
SMILESNc1cc(C=CC(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C10H9NO4/c11-8-4-6(1-2-9(12)13)3-7(5-8)10(14)15/h1-5H,11H2,(H,12,13)(H,14,15)
InChIKeyJMIIGZMLZXEQIY-UHFFFAOYSA-N
XLogP1.06
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid
CID 10466624
3-(2-carboxyethenyl)-5-chlorobenzoic acid
CID 169460616
(E)-3-(3-amino-5-bromophenyl)prop-2-enoic acid
CID 124907486
3-amino-5-(3-cyanoprop-1-enyl)benzoic acid
CID 170800124
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
5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine
CID 142851105
methyl 3-amino-5-(3-amino-3-oxoprop-1-enyl)benzoate
CID 169482349
5-[2-[4-[2-(3,5-dicarboxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,3-dicarboxylic acid
CID 5246292
3-[(E)-2-carboxyethenyl]-5-(2,5-dichlorothiophen-3-yl)benzoic acid
CID 139761806
(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid
CID 6442148

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-carboxyethenyl)benzoic acid?
The IUPAC name of 3-amino-5-(2-carboxyethenyl)benzoic acid (CID 169460729) is 3-amino-5-(2-carboxyethenyl)benzoic acid.
What is the SMILES notation for 3-amino-5-(2-carboxyethenyl)benzoic acid?
The canonical SMILES for 3-amino-5-(2-carboxyethenyl)benzoic acid is Nc1cc(C=CC(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 3-amino-5-(2-carboxyethenyl)benzoic acid?
The InChIKey is JMIIGZMLZXEQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c11-8-4-6(1-2-9(12)13)3-7(5-8)10(14)15/h1-5H,11H2,(H,12,13)(H,14,15).
What are the key properties of 3-amino-5-(2-carboxyethenyl)benzoic acid?
3-amino-5-(2-carboxyethenyl)benzoic acid has a molecular weight of 207.19 g/mol, XLogP of 1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2-carboxyethenyl)benzoic acid is sourced from PubChem (CID 169460729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).