benzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate

C17H15N5O2 — CID 172979250

IUPACbenzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccccc1C(=O)OCc1ccccc1
InChIInChI=1S/C17H15N5O2/c18-10-15(16(19)20)22-21-14-9-5-4-8-13(14)17(23)24-11-12-6-2-1-3-7-12/h1-9,21H,11H2,(H3,19,20)/b22-15+
InChIKeyLOEDPQPJUMAAOY-PXLXIMEGSA-N
MW321.34 g/mol
LogP2.27
Rot. Bonds6

About benzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate

benzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate (PubChem CID 172979250) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is benzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate.

Molecular Properties

Compound Namebenzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate
PubChem CID172979250
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Namebenzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccccc1C(=O)OCc1ccccc1
InChIInChI=1S/C17H15N5O2/c18-10-15(16(19)20)22-21-14-9-5-4-8-13(14)17(23)24-11-12-6-2-1-3-7-12/h1-9,21H,11H2,(H3,19,20)/b22-15+
InChIKeyLOEDPQPJUMAAOY-PXLXIMEGSA-N
XLogP2.27
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.27
H-Bond Donors ≤ 53
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

methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-phenylbenzoate
CID 172979293
benzyl N-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]carbamate
CID 172978187
(1Z)-2-amino-N-[2-(cyclohexylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978883
(1Z)-N-(2-acetamidoanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172931881
ethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate
CID 172977826
(1Z)-2-amino-N-[2-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-iminoethanimidoyl cyanide
CID 172976713
(1Z)-2-amino-N-(2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172976781
(1Z)-2-amino-2-imino-N-[2-(pyridin-2-ylcarbamoyl)anilino]ethanimidoyl cyanide
CID 172977946
(1Z)-2-amino-2-imino-N-(2-iodoanilino)ethanimidoyl cyanide
CID 172980468
(1Z)-2-amino-N-(4-bromo-2-nitro-5-phenylmethoxyanilino)-2-iminoethanimidoyl cyanide
CID 172976749
(1Z)-2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]anilino]-2-iminoethanimidoyl cyanide
CID 172977953
3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(2-phenylanilino)benzoic acid
CID 172980124

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate?
The IUPAC name of benzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate (CID 172979250) is benzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate.
What is the SMILES notation for benzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate?
The canonical SMILES for benzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate is [H]/N=C(N)/C(C#N)=N/Nc1ccccc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate?
The InChIKey is LOEDPQPJUMAAOY-PXLXIMEGSA-N. The full InChI is InChI=1S/C17H15N5O2/c18-10-15(16(19)20)22-21-14-9-5-4-8-13(14)17(23)24-11-12-6-2-1-3-7-12/h1-9,21H,11H2,(H3,19,20)/b22-15+.
What are the key properties of benzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate?
benzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate has a molecular weight of 321.34 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate is sourced from PubChem (CID 172979250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).