4-amino-3-(2-oxoethanimidoyl)benzoic acid

C9H8N2O3 — CID 129107851

IUPAC4-amino-3-(2-oxoethanimidoyl)benzoic acid
SMILES[H]/N=C(\C=O)c1cc(C(=O)O)ccc1N
InChIInChI=1S/C9H8N2O3/c10-7-2-1-5(9(13)14)3-6(7)8(11)4-12/h1-4,11H,10H2,(H,13,14)/b11-8+
InChIKeyLRDMYZCTFPAWTB-DHZHZOJOSA-N
MW192.17 g/mol
LogP0.53
Rot. Bonds3

About 4-amino-3-(2-oxoethanimidoyl)benzoic acid

4-amino-3-(2-oxoethanimidoyl)benzoic acid (PubChem CID 129107851) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 4-amino-3-(2-oxoethanimidoyl)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(2-oxoethanimidoyl)benzoic acid
PubChem CID129107851
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name4-amino-3-(2-oxoethanimidoyl)benzoic acid
SMILES[H]/N=C(\C=O)c1cc(C(=O)O)ccc1N
InChIInChI=1S/C9H8N2O3/c10-7-2-1-5(9(13)14)3-6(7)8(11)4-12/h1-4,11H,10H2,(H,13,14)/b11-8+
InChIKeyLRDMYZCTFPAWTB-DHZHZOJOSA-N
XLogP0.53
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-carbamimidoylbenzoic acid
CID 155053742
2-(2-aminobenzoyl)terephthalic acid
CID 139660056
2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde
CID 126481518
4-amino-3-(trifluoromethyl)benzoic acid
CID 90656922
2-prop-2-enimidoylbenzene-1,4-diamine
CID 176988538
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
tris(2-aminoterephthalic acid);iron
CID 146020005
(E)-4-(2-aminophenyl)-4-iminobut-2-enoic acid
CID 143782029
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
4-[(E)-2-phenylethenyl]-2-[(E)-3-phenylprop-2-enimidoyl]aniline
CID 142077134
3-(4-aminobenzenecarboximidoyl)benzoic acid
CID 174991264
3-amino-4-hydroxybenzoic acid
CID 161134080

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-oxoethanimidoyl)benzoic acid?
The IUPAC name of 4-amino-3-(2-oxoethanimidoyl)benzoic acid (CID 129107851) is 4-amino-3-(2-oxoethanimidoyl)benzoic acid.
What is the SMILES notation for 4-amino-3-(2-oxoethanimidoyl)benzoic acid?
The canonical SMILES for 4-amino-3-(2-oxoethanimidoyl)benzoic acid is [H]/N=C(\C=O)c1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-(2-oxoethanimidoyl)benzoic acid?
The InChIKey is LRDMYZCTFPAWTB-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H8N2O3/c10-7-2-1-5(9(13)14)3-6(7)8(11)4-12/h1-4,11H,10H2,(H,13,14)/b11-8+.
What are the key properties of 4-amino-3-(2-oxoethanimidoyl)benzoic acid?
4-amino-3-(2-oxoethanimidoyl)benzoic acid has a molecular weight of 192.17 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-oxoethanimidoyl)benzoic acid is sourced from PubChem (CID 129107851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).