4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]benzoic acid

C10H11N3O3 — CID 155250087

IUPAC4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]benzoic acid
SMILESC/C(=N\NC(N)=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H11N3O3/c1-6(12-13-10(11)16)7-2-4-8(5-3-7)9(14)15/h2-5H,1H3,(H,14,15)(H3,11,13,16)/b12-6+
InChIKeyMTKJBJJXISSMEX-WUXMJOGZSA-N
MW221.22 g/mol
LogP0.78
Rot. Bonds3

About 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]benzoic acid

4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]benzoic acid (PubChem CID 155250087) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]benzoic acid
PubChem CID155250087
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]benzoic acid
SMILESC/C(=N\NC(N)=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H11N3O3/c1-6(12-13-10(11)16)7-2-4-8(5-3-7)9(14)15/h2-5H,1H3,(H,14,15)(H3,11,13,16)/b12-6+
InChIKeyMTKJBJJXISSMEX-WUXMJOGZSA-N
XLogP0.78
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]benzoic acid?
The IUPAC name of 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]benzoic acid (CID 155250087) is 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]benzoic acid?
The canonical SMILES for 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]benzoic acid is C/C(=N\NC(N)=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]benzoic acid?
The InChIKey is MTKJBJJXISSMEX-WUXMJOGZSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-6(12-13-10(11)16)7-2-4-8(5-3-7)9(14)15/h2-5H,1H3,(H,14,15)(H3,11,13,16)/b12-6+.
What are the key properties of 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]benzoic acid?
4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]benzoic acid has a molecular weight of 221.22 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]benzoic acid is sourced from PubChem (CID 155250087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).