4-amino-3-carbamimidoylbenzoic acid

C8H9N3O2 — CID 155053742

IUPAC4-amino-3-carbamimidoylbenzoic acid
SMILES[H]/N=C(\N)c1cc(C(=O)O)ccc1N
InChIInChI=1S/C8H9N3O2/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3H,9H2,(H3,10,11)(H,12,13)
InChIKeyIYBZHJQXEUCZFW-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.25
Rot. Bonds2

About 4-amino-3-carbamimidoylbenzoic acid

4-amino-3-carbamimidoylbenzoic acid (PubChem CID 155053742) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 4-amino-3-carbamimidoylbenzoic acid.

Molecular Properties

Compound Name4-amino-3-carbamimidoylbenzoic acid
PubChem CID155053742
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name4-amino-3-carbamimidoylbenzoic acid
SMILES[H]/N=C(\N)c1cc(C(=O)O)ccc1N
InChIInChI=1S/C8H9N3O2/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3H,9H2,(H3,10,11)(H,12,13)
InChIKeyIYBZHJQXEUCZFW-UHFFFAOYSA-N
XLogP0.25
TPSA113.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-(2-oxoethanimidoyl)benzoic acid
CID 129107851
2-amino-5-nitrobenzenecarboximidamide
CID 23570805
4-amino-3-(trifluoromethyl)benzenecarboximidamide
CID 130743439
2-(2-aminobenzoyl)terephthalic acid
CID 139660056
4-amino-3-carbamimidoyl-N-[(3-methoxyphenyl)methyl]benzamide
CID 89175244
4-amino-3-(trifluoromethyl)benzoic acid
CID 90656922
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
tris(2-aminoterephthalic acid);iron
CID 146020005
2-carbamimidoylbenzamide;3-(diaminomethylideneamino)benzoic acid
CID 67822064
4-amino-3-[(2-amino-5-carbamimidoylphenyl)disulfanyl]benzenecarboximidamide
CID 102026982
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-carbamimidoylbenzoic acid?
The IUPAC name of 4-amino-3-carbamimidoylbenzoic acid (CID 155053742) is 4-amino-3-carbamimidoylbenzoic acid.
What is the SMILES notation for 4-amino-3-carbamimidoylbenzoic acid?
The canonical SMILES for 4-amino-3-carbamimidoylbenzoic acid is [H]/N=C(\N)c1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-carbamimidoylbenzoic acid?
The InChIKey is IYBZHJQXEUCZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3H,9H2,(H3,10,11)(H,12,13).
What are the key properties of 4-amino-3-carbamimidoylbenzoic acid?
4-amino-3-carbamimidoylbenzoic acid has a molecular weight of 179.18 g/mol, XLogP of 0.25, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-carbamimidoylbenzoic acid is sourced from PubChem (CID 155053742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).