3-carbamimidoylbenzoic acid

C8H8N2O2 — CID 3676069

IUPAC3-carbamimidoylbenzoic acid
SMILES[H]/N=C(\N)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H8N2O2/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H3,9,10)(H,11,12)
InChIKeyWPNGNBVDEYRVGT-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.67
Rot. Bonds2

About 3-carbamimidoylbenzoic acid

3-carbamimidoylbenzoic acid (PubChem CID 3676069) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is 3-carbamimidoylbenzoic acid.

Molecular Properties

Compound Name3-carbamimidoylbenzoic acid
PubChem CID3676069
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name3-carbamimidoylbenzoic acid
SMILES[H]/N=C(\N)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H8N2O2/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H3,9,10)(H,11,12)
InChIKeyWPNGNBVDEYRVGT-UHFFFAOYSA-N
XLogP0.67
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-carbamimidoylbenzoic acid?
The IUPAC name of 3-carbamimidoylbenzoic acid (CID 3676069) is 3-carbamimidoylbenzoic acid.
What is the SMILES notation for 3-carbamimidoylbenzoic acid?
The canonical SMILES for 3-carbamimidoylbenzoic acid is [H]/N=C(\N)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-carbamimidoylbenzoic acid?
The InChIKey is WPNGNBVDEYRVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H3,9,10)(H,11,12).
What are the key properties of 3-carbamimidoylbenzoic acid?
3-carbamimidoylbenzoic acid has a molecular weight of 164.16 g/mol, XLogP of 0.67, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamimidoylbenzoic acid is sourced from PubChem (CID 3676069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).