3,5-bis(diaminomethylideneamino)benzoic acid

C9H12N6O2 — CID 506103

IUPAC3,5-bis(diaminomethylideneamino)benzoic acid
SMILESNC(N)=Nc1cc(N=C(N)N)cc(C(=O)O)c1
InChIInChI=1S/C9H12N6O2/c10-8(11)14-5-1-4(7(16)17)2-6(3-5)15-9(12)13/h1-3H,(H,16,17)(H4,10,11,14)(H4,12,13,15)
InChIKeyHKKDFSACEORKJG-UHFFFAOYSA-N
MW236.24 g/mol
LogP-0.81
Rot. Bonds3

About 3,5-bis(diaminomethylideneamino)benzoic acid

3,5-bis(diaminomethylideneamino)benzoic acid (PubChem CID 506103) has the molecular formula C9H12N6O2 and a molecular weight of 236.24 g/mol. Its IUPAC name is 3,5-bis(diaminomethylideneamino)benzoic acid.

Molecular Properties

Compound Name3,5-bis(diaminomethylideneamino)benzoic acid
PubChem CID506103
Molecular FormulaC9H12N6O2
Molecular Weight236.24 g/mol
Exact Mass236.10
IUPAC Name3,5-bis(diaminomethylideneamino)benzoic acid
SMILESNC(N)=Nc1cc(N=C(N)N)cc(C(=O)O)c1
InChIInChI=1S/C9H12N6O2/c10-8(11)14-5-1-4(7(16)17)2-6(3-5)15-9(12)13/h1-3H,(H,16,17)(H4,10,11,14)(H4,12,13,15)
InChIKeyHKKDFSACEORKJG-UHFFFAOYSA-N
XLogP-0.81
TPSA166.10 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 5-0.81
H-Bond Donors ≤ 55
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 3,5-bis(diaminomethylideneamino)benzoic acid?
The IUPAC name of 3,5-bis(diaminomethylideneamino)benzoic acid (CID 506103) is 3,5-bis(diaminomethylideneamino)benzoic acid.
What is the SMILES notation for 3,5-bis(diaminomethylideneamino)benzoic acid?
The canonical SMILES for 3,5-bis(diaminomethylideneamino)benzoic acid is NC(N)=Nc1cc(N=C(N)N)cc(C(=O)O)c1.
What is the InChIKey of 3,5-bis(diaminomethylideneamino)benzoic acid?
The InChIKey is HKKDFSACEORKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O2/c10-8(11)14-5-1-4(7(16)17)2-6(3-5)15-9(12)13/h1-3H,(H,16,17)(H4,10,11,14)(H4,12,13,15).
What are the key properties of 3,5-bis(diaminomethylideneamino)benzoic acid?
3,5-bis(diaminomethylideneamino)benzoic acid has a molecular weight of 236.24 g/mol, XLogP of -0.81, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(diaminomethylideneamino)benzoic acid is sourced from PubChem (CID 506103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).