3-amino-5-(diaminomethylideneamino)benzoic acid

C8H10N4O2 — CID 506102

IUPAC3-amino-5-(diaminomethylideneamino)benzoic acid
SMILESNC(N)=Nc1cc(N)cc(C(=O)O)c1
InChIInChI=1S/C8H10N4O2/c9-5-1-4(7(13)14)2-6(3-5)12-8(10)11/h1-3H,9H2,(H,13,14)(H4,10,11,12)
InChIKeyGKIXZKLTUITMPI-UHFFFAOYSA-N
MW194.19 g/mol
LogP-0.13
Rot. Bonds2

About 3-amino-5-(diaminomethylideneamino)benzoic acid

3-amino-5-(diaminomethylideneamino)benzoic acid (PubChem CID 506102) has the molecular formula C8H10N4O2 and a molecular weight of 194.19 g/mol. Its IUPAC name is 3-amino-5-(diaminomethylideneamino)benzoic acid.

Molecular Properties

Compound Name3-amino-5-(diaminomethylideneamino)benzoic acid
PubChem CID506102
Molecular FormulaC8H10N4O2
Molecular Weight194.19 g/mol
Exact Mass194.08
IUPAC Name3-amino-5-(diaminomethylideneamino)benzoic acid
SMILESNC(N)=Nc1cc(N)cc(C(=O)O)c1
InChIInChI=1S/C8H10N4O2/c9-5-1-4(7(13)14)2-6(3-5)12-8(10)11/h1-3H,9H2,(H,13,14)(H4,10,11,12)
InChIKeyGKIXZKLTUITMPI-UHFFFAOYSA-N
XLogP-0.13
TPSA127.72 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-0.13
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'}

Analyze 3-amino-5-(diaminomethylideneamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(diaminomethylideneamino)benzoic acid?
The IUPAC name of 3-amino-5-(diaminomethylideneamino)benzoic acid (CID 506102) is 3-amino-5-(diaminomethylideneamino)benzoic acid.
What is the SMILES notation for 3-amino-5-(diaminomethylideneamino)benzoic acid?
The canonical SMILES for 3-amino-5-(diaminomethylideneamino)benzoic acid is NC(N)=Nc1cc(N)cc(C(=O)O)c1.
What is the InChIKey of 3-amino-5-(diaminomethylideneamino)benzoic acid?
The InChIKey is GKIXZKLTUITMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2/c9-5-1-4(7(13)14)2-6(3-5)12-8(10)11/h1-3H,9H2,(H,13,14)(H4,10,11,12).
What are the key properties of 3-amino-5-(diaminomethylideneamino)benzoic acid?
3-amino-5-(diaminomethylideneamino)benzoic acid has a molecular weight of 194.19 g/mol, XLogP of -0.13, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(diaminomethylideneamino)benzoic acid is sourced from PubChem (CID 506102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).