4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoic acid

C13H12N4O3 — CID 6115254

IUPAC4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoic acid
SMILESNC(N)=N/N=C\c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C13H12N4O3/c14-13(15)17-16-7-10-5-6-11(20-10)8-1-3-9(4-2-8)12(18)19/h1-7H,(H,18,19)(H4,14,15,17)/b16-7-
InChIKeyKWVCUZMSGMUFDE-APSNUPSMSA-N
MW272.26 g/mol
LogP1.25
Rot. Bonds4

About 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoic acid

4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 6115254) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoic acid
PubChem CID6115254
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoic acid
SMILESNC(N)=N/N=C\c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C13H12N4O3/c14-13(15)17-16-7-10-5-6-11(20-10)8-1-3-9(4-2-8)12(18)19/h1-7H,(H,18,19)(H4,14,15,17)/b16-7-
InChIKeyKWVCUZMSGMUFDE-APSNUPSMSA-N
XLogP1.25
TPSA127.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoic acid
CID 6890370
ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate
CID 9058207
4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]benzoic acid
CID 5356929
2-[[5-[(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]methylideneamino]guanidine
CID 140931988
4-[5-[(E)-(acetylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 17389017
4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzamide
CID 50885343
4-[5-[(E)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 51138316
4-[5-[(pyridine-4-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 772353
4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid
CID 171146640
4-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 5396321
4-[5-[(Z)-[[2-(4-methylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126364419
4-[5-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 1207687

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoic acid (CID 6115254) is 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoic acid is NC(N)=N/N=C\c1ccc(-c2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is KWVCUZMSGMUFDE-APSNUPSMSA-N. The full InChI is InChI=1S/C13H12N4O3/c14-13(15)17-16-7-10-5-6-11(20-10)8-1-3-9(4-2-8)12(18)19/h1-7H,(H,18,19)(H4,14,15,17)/b16-7-.
What are the key properties of 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoic acid?
4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 272.26 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 6115254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).