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

C22H18N6O2 — CID 172980124

IUPAC3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(2-phenylanilino)benzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(C(=O)O)c1Nc1ccccc1-c1ccccc1
InChIInChI=1S/C22H18N6O2/c23-13-19(21(24)25)28-27-18-12-6-10-16(22(29)30)20(18)26-17-11-5-4-9-15(17)14-7-2-1-3-8-14/h1-12,26-27H,(H3,24,25)(H,29,30)/b28-19+
InChIKeyBOSXYGKGSLNWMI-TURZUDJPSA-N
MW398.43 g/mol
LogP4.02
Rot. Bonds7

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

3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(2-phenylanilino)benzoic acid (PubChem CID 172980124) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(2-phenylanilino)benzoic acid.

Molecular Properties

Compound Name3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(2-phenylanilino)benzoic acid
PubChem CID172980124
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(2-phenylanilino)benzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(C(=O)O)c1Nc1ccccc1-c1ccccc1
InChIInChI=1S/C22H18N6O2/c23-13-19(21(24)25)28-27-18-12-6-10-16(22(29)30)20(18)26-17-11-5-4-9-15(17)14-7-2-1-3-8-14/h1-12,26-27H,(H3,24,25)(H,29,30)/b28-19+
InChIKeyBOSXYGKGSLNWMI-TURZUDJPSA-N
XLogP4.02
TPSA147.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', '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'}

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Related Compounds

2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid
CID 172978666
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-bromobenzoic acid
CID 172931696
methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-phenylbenzoate
CID 172979293
(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
(1Z)-2-amino-N-[2-(3,5-difluorophenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172979840
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid
CID 172980449
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-(trifluoromethoxy)benzoic acid
CID 172976146
(1Z)-N-(2-acetamidoanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172931881
benzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate
CID 172979250
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

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(2-phenylanilino)benzoic acid?
The IUPAC name of 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(2-phenylanilino)benzoic acid (CID 172980124) is 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(2-phenylanilino)benzoic acid.
What is the SMILES notation for 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(2-phenylanilino)benzoic acid?
The canonical SMILES for 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(2-phenylanilino)benzoic acid is [H]/N=C(N)/C(C#N)=N/Nc1cccc(C(=O)O)c1Nc1ccccc1-c1ccccc1.
What is the InChIKey of 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(2-phenylanilino)benzoic acid?
The InChIKey is BOSXYGKGSLNWMI-TURZUDJPSA-N. The full InChI is InChI=1S/C22H18N6O2/c23-13-19(21(24)25)28-27-18-12-6-10-16(22(29)30)20(18)26-17-11-5-4-9-15(17)14-7-2-1-3-8-14/h1-12,26-27H,(H3,24,25)(H,29,30)/b28-19+.
What are the key properties of 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(2-phenylanilino)benzoic acid?
3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(2-phenylanilino)benzoic acid has a molecular weight of 398.43 g/mol, XLogP of 4.02, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(2-phenylanilino)benzoic acid is sourced from PubChem (CID 172980124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).