3-(diaminomethylideneamino)-4-(2-hydroxyethyl)benzoic acid

C10H13N3O3 — CID 506098

IUPAC3-(diaminomethylideneamino)-4-(2-hydroxyethyl)benzoic acid
SMILESNC(N)=Nc1cc(C(=O)O)ccc1CCO
InChIInChI=1S/C10H13N3O3/c11-10(12)13-8-5-7(9(15)16)2-1-6(8)3-4-14/h1-2,5,14H,3-4H2,(H,15,16)(H4,11,12,13)
InChIKeyXAOFJRFYOBZCFY-UHFFFAOYSA-N
MW223.23 g/mol
LogP-0.18
Rot. Bonds4

About 3-(diaminomethylideneamino)-4-(2-hydroxyethyl)benzoic acid

3-(diaminomethylideneamino)-4-(2-hydroxyethyl)benzoic acid (PubChem CID 506098) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-4-(2-hydroxyethyl)benzoic acid.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-4-(2-hydroxyethyl)benzoic acid
PubChem CID506098
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name3-(diaminomethylideneamino)-4-(2-hydroxyethyl)benzoic acid
SMILESNC(N)=Nc1cc(C(=O)O)ccc1CCO
InChIInChI=1S/C10H13N3O3/c11-10(12)13-8-5-7(9(15)16)2-1-6(8)3-4-14/h1-2,5,14H,3-4H2,(H,15,16)(H4,11,12,13)
InChIKeyXAOFJRFYOBZCFY-UHFFFAOYSA-N
XLogP-0.18
TPSA121.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-0.18
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-(2-hydroxyethyl)benzoic acid?
The IUPAC name of 3-(diaminomethylideneamino)-4-(2-hydroxyethyl)benzoic acid (CID 506098) is 3-(diaminomethylideneamino)-4-(2-hydroxyethyl)benzoic acid.
What is the SMILES notation for 3-(diaminomethylideneamino)-4-(2-hydroxyethyl)benzoic acid?
The canonical SMILES for 3-(diaminomethylideneamino)-4-(2-hydroxyethyl)benzoic acid is NC(N)=Nc1cc(C(=O)O)ccc1CCO.
What is the InChIKey of 3-(diaminomethylideneamino)-4-(2-hydroxyethyl)benzoic acid?
The InChIKey is XAOFJRFYOBZCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c11-10(12)13-8-5-7(9(15)16)2-1-6(8)3-4-14/h1-2,5,14H,3-4H2,(H,15,16)(H4,11,12,13).
What are the key properties of 3-(diaminomethylideneamino)-4-(2-hydroxyethyl)benzoic acid?
3-(diaminomethylideneamino)-4-(2-hydroxyethyl)benzoic acid has a molecular weight of 223.23 g/mol, XLogP of -0.18, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-4-(2-hydroxyethyl)benzoic acid is sourced from PubChem (CID 506098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).