3,4-bis[amino(carbamoyl)amino]-5-methylbenzoic acid

C10H14N6O4 — CID 174870295

IUPAC3,4-bis[amino(carbamoyl)amino]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(N(N)C(N)=O)c1N(N)C(N)=O
InChIInChI=1S/C10H14N6O4/c1-4-2-5(8(17)18)3-6(15(13)9(11)19)7(4)16(14)10(12)20/h2-3H,13-14H2,1H3,(H2,11,19)(H2,12,20)(H,17,18)
InChIKeyNKVHCVWSGDKLSB-UHFFFAOYSA-N
MW282.26 g/mol
LogP-0.79
Rot. Bonds3

About 3,4-bis[amino(carbamoyl)amino]-5-methylbenzoic acid

3,4-bis[amino(carbamoyl)amino]-5-methylbenzoic acid (PubChem CID 174870295) has the molecular formula C10H14N6O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is 3,4-bis[amino(carbamoyl)amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name3,4-bis[amino(carbamoyl)amino]-5-methylbenzoic acid
PubChem CID174870295
Molecular FormulaC10H14N6O4
Molecular Weight282.26 g/mol
Exact Mass282.11
IUPAC Name3,4-bis[amino(carbamoyl)amino]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(N(N)C(N)=O)c1N(N)C(N)=O
InChIInChI=1S/C10H14N6O4/c1-4-2-5(8(17)18)3-6(15(13)9(11)19)7(4)16(14)10(12)20/h2-3H,13-14H2,1H3,(H2,11,19)(H2,12,20)(H,17,18)
InChIKeyNKVHCVWSGDKLSB-UHFFFAOYSA-N
XLogP-0.79
TPSA182.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis[amino(carbamoyl)amino]-5-methylbenzoic acid?
The IUPAC name of 3,4-bis[amino(carbamoyl)amino]-5-methylbenzoic acid (CID 174870295) is 3,4-bis[amino(carbamoyl)amino]-5-methylbenzoic acid.
What is the SMILES notation for 3,4-bis[amino(carbamoyl)amino]-5-methylbenzoic acid?
The canonical SMILES for 3,4-bis[amino(carbamoyl)amino]-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(N(N)C(N)=O)c1N(N)C(N)=O.
What is the InChIKey of 3,4-bis[amino(carbamoyl)amino]-5-methylbenzoic acid?
The InChIKey is NKVHCVWSGDKLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O4/c1-4-2-5(8(17)18)3-6(15(13)9(11)19)7(4)16(14)10(12)20/h2-3H,13-14H2,1H3,(H2,11,19)(H2,12,20)(H,17,18).
What are the key properties of 3,4-bis[amino(carbamoyl)amino]-5-methylbenzoic acid?
3,4-bis[amino(carbamoyl)amino]-5-methylbenzoic acid has a molecular weight of 282.26 g/mol, XLogP of -0.79, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[amino(carbamoyl)amino]-5-methylbenzoic acid is sourced from PubChem (CID 174870295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).