4-(diaminomethylideneamino)-2-hydroxybenzoic acid

C8H9N3O3 — CID 12988736

IUPAC4-(diaminomethylideneamino)-2-hydroxybenzoic acid
SMILESNC(N)=Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C8H9N3O3/c9-8(10)11-4-1-2-5(7(13)14)6(12)3-4/h1-3,12H,(H,13,14)(H4,9,10,11)
InChIKeyCELYHMYZSYVKJJ-UHFFFAOYSA-N
MW195.18 g/mol
LogP-0.00
Rot. Bonds2

About 4-(diaminomethylideneamino)-2-hydroxybenzoic acid

4-(diaminomethylideneamino)-2-hydroxybenzoic acid (PubChem CID 12988736) has the molecular formula C8H9N3O3 and a molecular weight of 195.18 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(diaminomethylideneamino)-2-hydroxybenzoic acid
PubChem CID12988736
Molecular FormulaC8H9N3O3
Molecular Weight195.18 g/mol
Exact Mass195.06
IUPAC Name4-(diaminomethylideneamino)-2-hydroxybenzoic acid
SMILESNC(N)=Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C8H9N3O3/c9-8(10)11-4-1-2-5(7(13)14)6(12)3-4/h1-3,12H,(H,13,14)(H4,9,10,11)
InChIKeyCELYHMYZSYVKJJ-UHFFFAOYSA-N
XLogP-0.00
TPSA121.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 5-0.00
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 4-(diaminomethylideneamino)-2-hydroxybenzoic acid?
The IUPAC name of 4-(diaminomethylideneamino)-2-hydroxybenzoic acid (CID 12988736) is 4-(diaminomethylideneamino)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(diaminomethylideneamino)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(diaminomethylideneamino)-2-hydroxybenzoic acid is NC(N)=Nc1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-(diaminomethylideneamino)-2-hydroxybenzoic acid?
The InChIKey is CELYHMYZSYVKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3/c9-8(10)11-4-1-2-5(7(13)14)6(12)3-4/h1-3,12H,(H,13,14)(H4,9,10,11).
What are the key properties of 4-(diaminomethylideneamino)-2-hydroxybenzoic acid?
4-(diaminomethylideneamino)-2-hydroxybenzoic acid has a molecular weight of 195.18 g/mol, XLogP of -0.00, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)-2-hydroxybenzoic acid is sourced from PubChem (CID 12988736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).