4-[(diaminomethylideneamino)methyl]benzoic acid

C9H11N3O2 — CID 506065

IUPAC4-[(diaminomethylideneamino)methyl]benzoic acid
SMILESNC(N)=NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H11N3O2/c10-9(11)12-5-6-1-3-7(4-2-6)8(13)14/h1-4H,5H2,(H,13,14)(H4,10,11,12)
InChIKeyZWKIKIJKGFTAAM-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.16
Rot. Bonds3

About 4-[(diaminomethylideneamino)methyl]benzoic acid

4-[(diaminomethylideneamino)methyl]benzoic acid (PubChem CID 506065) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 4-[(diaminomethylideneamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(diaminomethylideneamino)methyl]benzoic acid
PubChem CID506065
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name4-[(diaminomethylideneamino)methyl]benzoic acid
SMILESNC(N)=NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H11N3O2/c10-9(11)12-5-6-1-3-7(4-2-6)8(13)14/h1-4H,5H2,(H,13,14)(H4,10,11,12)
InChIKeyZWKIKIJKGFTAAM-UHFFFAOYSA-N
XLogP0.16
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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)methyl]benzoic acid?
The IUPAC name of 4-[(diaminomethylideneamino)methyl]benzoic acid (CID 506065) is 4-[(diaminomethylideneamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(diaminomethylideneamino)methyl]benzoic acid?
The canonical SMILES for 4-[(diaminomethylideneamino)methyl]benzoic acid is NC(N)=NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(diaminomethylideneamino)methyl]benzoic acid?
The InChIKey is ZWKIKIJKGFTAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c10-9(11)12-5-6-1-3-7(4-2-6)8(13)14/h1-4H,5H2,(H,13,14)(H4,10,11,12).
What are the key properties of 4-[(diaminomethylideneamino)methyl]benzoic acid?
4-[(diaminomethylideneamino)methyl]benzoic acid has a molecular weight of 193.21 g/mol, XLogP of 0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(diaminomethylideneamino)methyl]benzoic acid is sourced from PubChem (CID 506065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).