4-(diaminomethylideneamino)-3-formylbenzoic acid

C9H9N3O3 — CID 141046740

IUPAC4-(diaminomethylideneamino)-3-formylbenzoic acid
SMILESNC(N)=Nc1ccc(C(=O)O)cc1C=O
InChIInChI=1S/C9H9N3O3/c10-9(11)12-7-2-1-5(8(14)15)3-6(7)4-13/h1-4H,(H,14,15)(H4,10,11,12)
InChIKeyCXIJWPZANXLOAK-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.10
Rot. Bonds3

About 4-(diaminomethylideneamino)-3-formylbenzoic acid

4-(diaminomethylideneamino)-3-formylbenzoic acid (PubChem CID 141046740) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)-3-formylbenzoic acid.

Molecular Properties

Compound Name4-(diaminomethylideneamino)-3-formylbenzoic acid
PubChem CID141046740
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Name4-(diaminomethylideneamino)-3-formylbenzoic acid
SMILESNC(N)=Nc1ccc(C(=O)O)cc1C=O
InChIInChI=1S/C9H9N3O3/c10-9(11)12-7-2-1-5(8(14)15)3-6(7)4-13/h1-4H,(H,14,15)(H4,10,11,12)
InChIKeyCXIJWPZANXLOAK-UHFFFAOYSA-N
XLogP0.10
TPSA118.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-3-formylbenzoic acid?
The IUPAC name of 4-(diaminomethylideneamino)-3-formylbenzoic acid (CID 141046740) is 4-(diaminomethylideneamino)-3-formylbenzoic acid.
What is the SMILES notation for 4-(diaminomethylideneamino)-3-formylbenzoic acid?
The canonical SMILES for 4-(diaminomethylideneamino)-3-formylbenzoic acid is NC(N)=Nc1ccc(C(=O)O)cc1C=O.
What is the InChIKey of 4-(diaminomethylideneamino)-3-formylbenzoic acid?
The InChIKey is CXIJWPZANXLOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3/c10-9(11)12-7-2-1-5(8(14)15)3-6(7)4-13/h1-4H,(H,14,15)(H4,10,11,12).
What are the key properties of 4-(diaminomethylideneamino)-3-formylbenzoic acid?
4-(diaminomethylideneamino)-3-formylbenzoic acid has a molecular weight of 207.19 g/mol, XLogP of 0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)-3-formylbenzoic acid is sourced from PubChem (CID 141046740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).