2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-(trifluoromethoxy)benzoic acid

C11H8F3N5O3 — CID 172976146

IUPAC2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-(trifluoromethoxy)benzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(OC(F)(F)F)cccc1C(=O)O
InChIInChI=1S/C11H8F3N5O3/c12-11(13,14)22-7-3-1-2-5(10(20)21)8(7)19-18-6(4-15)9(16)17/h1-3,19H,(H3,16,17)(H,20,21)/b18-6+
InChIKeyQGEYJAPTAQJPGG-NGYBGAFCSA-N
MW315.21 g/mol
LogP1.51
Rot. Bonds5

About 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-(trifluoromethoxy)benzoic acid

2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-(trifluoromethoxy)benzoic acid (PubChem CID 172976146) has the molecular formula C11H8F3N5O3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-(trifluoromethoxy)benzoic acid
PubChem CID172976146
Molecular FormulaC11H8F3N5O3
Molecular Weight315.21 g/mol
Exact Mass315.06
IUPAC Name2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-(trifluoromethoxy)benzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(OC(F)(F)F)cccc1C(=O)O
InChIInChI=1S/C11H8F3N5O3/c12-11(13,14)22-7-3-1-2-5(10(20)21)8(7)19-18-6(4-15)9(16)17/h1-3,19H,(H3,16,17)(H,20,21)/b18-6+
InChIKeyQGEYJAPTAQJPGG-NGYBGAFCSA-N
XLogP1.51
TPSA144.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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]-3-(trifluoromethoxy)benzoic 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

2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-bromobenzoic acid
CID 172931696
2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]benzoic acid
CID 172977341
3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(2-phenylanilino)benzoic acid
CID 172980124
2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid
CID 172978666
(1Z)-2-amino-N-[2-fluoro-6-(2-methoxyethoxy)anilino]-2-iminoethanimidoyl cyanide
CID 172978296
(1Z)-2-amino-N-(2-cyano-6-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172977399
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid
CID 172980449
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172976196
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931575
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931662
(1Z)-2-amino-N-[2-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-iminoethanimidoyl cyanide
CID 172976713
(1Z)-N-(3-acetyl-2-hydroxyanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172980128

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-(trifluoromethoxy)benzoic acid (CID 172976146) is 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-(trifluoromethoxy)benzoic acid is [H]/N=C(N)/C(C#N)=N/Nc1c(OC(F)(F)F)cccc1C(=O)O.
What is the InChIKey of 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-(trifluoromethoxy)benzoic acid?
The InChIKey is QGEYJAPTAQJPGG-NGYBGAFCSA-N. The full InChI is InChI=1S/C11H8F3N5O3/c12-11(13,14)22-7-3-1-2-5(10(20)21)8(7)19-18-6(4-15)9(16)17/h1-3,19H,(H3,16,17)(H,20,21)/b18-6+.
What are the key properties of 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-(trifluoromethoxy)benzoic acid?
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-(trifluoromethoxy)benzoic acid has a molecular weight of 315.21 g/mol, XLogP of 1.51, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 172976146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).