2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid

C10H8FN5O2 — CID 172980449

IUPAC2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C10H8FN5O2/c11-5-2-1-3-6(8(5)10(17)18)15-16-7(4-12)9(13)14/h1-3,15H,(H3,13,14)(H,17,18)/b16-7+
InChIKeyWNNXEGAGBDRHMU-FRKPEAEDSA-N
MW249.21 g/mol
LogP0.75
Rot. Bonds4

About 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid

2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid (PubChem CID 172980449) has the molecular formula C10H8FN5O2 and a molecular weight of 249.21 g/mol. Its IUPAC name is 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid
PubChem CID172980449
Molecular FormulaC10H8FN5O2
Molecular Weight249.21 g/mol
Exact Mass249.07
IUPAC Name2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C10H8FN5O2/c11-5-2-1-3-6(8(5)10(17)18)15-16-7(4-12)9(13)14/h1-3,15H,(H3,13,14)(H,17,18)/b16-7+
InChIKeyWNNXEGAGBDRHMU-FRKPEAEDSA-N
XLogP0.75
TPSA135.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_acid_A(19)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1Z)-2-amino-N-(2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172976781
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluoro-4-methylbenzoic acid
CID 172977426
(1Z)-2-amino-N-(3-fluoro-2-pyrrolidin-1-ylanilino)-2-iminoethanimidoyl cyanide
CID 172979131
(1Z)-N-(2-acetamidoanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172931881
(1Z)-2-amino-N-(3-bromo-2-methylanilino)-2-iminoethanimidoyl cyanide
CID 172980433
(1Z)-N-(3-acetyl-2-hydroxyanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172980128
(1Z)-2-amino-2-imino-N-(2-iodoanilino)ethanimidoyl cyanide
CID 172980468
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2,3-dichlorobenzoic acid
CID 172979441
(1Z)-2-amino-N-[2-(3,4-difluorophenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172977146
3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(2-phenylanilino)benzoic acid
CID 172980124
(1Z)-2-amino-N-(2-fluoro-4-iodoanilino)-2-iminoethanimidoyl cyanide
CID 172931612
(1Z)-2-amino-N-(5-bromo-2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172931715

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid?
The IUPAC name of 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid (CID 172980449) is 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid?
The canonical SMILES for 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid is [H]/N=C(N)/C(C#N)=N/Nc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid?
The InChIKey is WNNXEGAGBDRHMU-FRKPEAEDSA-N. The full InChI is InChI=1S/C10H8FN5O2/c11-5-2-1-3-6(8(5)10(17)18)15-16-7(4-12)9(13)14/h1-3,15H,(H3,13,14)(H,17,18)/b16-7+.
What are the key properties of 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid?
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid has a molecular weight of 249.21 g/mol, XLogP of 0.75, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid is sourced from PubChem (CID 172980449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).