methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-phenylbenzoate

C17H15N5O2 — CID 172979293

IUPACmethyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-phenylbenzoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(C(=O)OC)c1-c1ccccc1
InChIInChI=1S/C17H15N5O2/c1-24-17(23)12-8-5-9-13(21-22-14(10-18)16(19)20)15(12)11-6-3-2-4-7-11/h2-9,21H,1H3,(H3,19,20)/b22-14+
InChIKeyBGKMHCLQNXEODE-HYARGMPZSA-N
MW321.34 g/mol
LogP2.37
Rot. Bonds5

About methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-phenylbenzoate

methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-phenylbenzoate (PubChem CID 172979293) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-phenylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-phenylbenzoate
PubChem CID172979293
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Namemethyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-phenylbenzoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(C(=O)OC)c1-c1ccccc1
InChIInChI=1S/C17H15N5O2/c1-24-17(23)12-8-5-9-13(21-22-14(10-18)16(19)20)15(12)11-6-3-2-4-7-11/h2-9,21H,1H3,(H3,19,20)/b22-14+
InChIKeyBGKMHCLQNXEODE-HYARGMPZSA-N
XLogP2.37
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.37
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'}

Analyze methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-phenylbenzoate 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

benzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate
CID 172979250
3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(2-phenylanilino)benzoic acid
CID 172980124
(1Z)-N-(2-acetamidoanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172931881
(1Z)-2-amino-N-[2-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-iminoethanimidoyl cyanide
CID 172976713
(1Z)-2-amino-2-imino-N-(2-methoxy-5-phenylanilino)ethanimidoyl cyanide
CID 172932129
methyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate
CID 172931597
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid
CID 172980449
(1Z)-2-amino-N-(2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172976781
(1Z)-2-amino-2-imino-N-(2-iodoanilino)ethanimidoyl cyanide
CID 172980468
ethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate
CID 172977826
(1Z)-2-amino-2-imino-N-(2-propan-2-yloxyanilino)ethanimidoyl cyanide
CID 172976119
2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid
CID 172978666

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-phenylbenzoate?
The IUPAC name of methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-phenylbenzoate (CID 172979293) is methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-phenylbenzoate.
What is the SMILES notation for methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-phenylbenzoate?
The canonical SMILES for methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-phenylbenzoate is [H]/N=C(N)/C(C#N)=N/Nc1cccc(C(=O)OC)c1-c1ccccc1.
What is the InChIKey of methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-phenylbenzoate?
The InChIKey is BGKMHCLQNXEODE-HYARGMPZSA-N. The full InChI is InChI=1S/C17H15N5O2/c1-24-17(23)12-8-5-9-13(21-22-14(10-18)16(19)20)15(12)11-6-3-2-4-7-11/h2-9,21H,1H3,(H3,19,20)/b22-14+.
What are the key properties of methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-phenylbenzoate?
methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-phenylbenzoate has a molecular weight of 321.34 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-phenylbenzoate is sourced from PubChem (CID 172979293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).