3-(diaminomethylideneamino)-4-(methylcarbamoyl)benzoic acid

C10H12N4O3 — CID 506096

IUPAC3-(diaminomethylideneamino)-4-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1ccc(C(=O)O)cc1N=C(N)N
InChIInChI=1S/C10H12N4O3/c1-13-8(15)6-3-2-5(9(16)17)4-7(6)14-10(11)12/h2-4H,1H3,(H,13,15)(H,16,17)(H4,11,12,14)
InChIKeyBXEJVSHCAXSLIH-UHFFFAOYSA-N
MW236.23 g/mol
LogP-0.35
Rot. Bonds3

About 3-(diaminomethylideneamino)-4-(methylcarbamoyl)benzoic acid

3-(diaminomethylideneamino)-4-(methylcarbamoyl)benzoic acid (PubChem CID 506096) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-4-(methylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-4-(methylcarbamoyl)benzoic acid
PubChem CID506096
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name3-(diaminomethylideneamino)-4-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1ccc(C(=O)O)cc1N=C(N)N
InChIInChI=1S/C10H12N4O3/c1-13-8(15)6-3-2-5(9(16)17)4-7(6)14-10(11)12/h2-4H,1H3,(H,13,15)(H,16,17)(H4,11,12,14)
InChIKeyBXEJVSHCAXSLIH-UHFFFAOYSA-N
XLogP-0.35
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-(diaminomethylideneamino)-4-(methylcarbamoyl)benzoic acid?
The IUPAC name of 3-(diaminomethylideneamino)-4-(methylcarbamoyl)benzoic acid (CID 506096) is 3-(diaminomethylideneamino)-4-(methylcarbamoyl)benzoic acid.
What is the SMILES notation for 3-(diaminomethylideneamino)-4-(methylcarbamoyl)benzoic acid?
The canonical SMILES for 3-(diaminomethylideneamino)-4-(methylcarbamoyl)benzoic acid is CNC(=O)c1ccc(C(=O)O)cc1N=C(N)N.
What is the InChIKey of 3-(diaminomethylideneamino)-4-(methylcarbamoyl)benzoic acid?
The InChIKey is BXEJVSHCAXSLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-13-8(15)6-3-2-5(9(16)17)4-7(6)14-10(11)12/h2-4H,1H3,(H,13,15)(H,16,17)(H4,11,12,14).
What are the key properties of 3-(diaminomethylideneamino)-4-(methylcarbamoyl)benzoic acid?
3-(diaminomethylideneamino)-4-(methylcarbamoyl)benzoic acid has a molecular weight of 236.23 g/mol, XLogP of -0.35, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-4-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 506096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).