propan-2-yl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate

C13H15N5O2 — CID 172931870

IUPACpropan-2-yl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(C(=O)OC(C)C)c1
InChIInChI=1S/C13H15N5O2/c1-8(2)20-13(19)9-4-3-5-10(6-9)17-18-11(7-14)12(15)16/h3-6,8,17H,1-2H3,(H3,15,16)/b18-11+
InChIKeyUAXQPKWMXAREGS-WOJGMQOQSA-N
MW273.30 g/mol
LogP1.48
Rot. Bonds5

About propan-2-yl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate

propan-2-yl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate (PubChem CID 172931870) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is propan-2-yl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate
PubChem CID172931870
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Namepropan-2-yl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(C(=O)OC(C)C)c1
InChIInChI=1S/C13H15N5O2/c1-8(2)20-13(19)9-4-3-5-10(6-9)17-18-11(7-14)12(15)16/h3-6,8,17H,1-2H3,(H3,15,16)/b18-11+
InChIKeyUAXQPKWMXAREGS-WOJGMQOQSA-N
XLogP1.48
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.48
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 propan-2-yl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate 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

propan-2-yl 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoate
CID 172977339
(1Z)-2-amino-2-imino-N-[3-(2-methylpropylcarbamoyl)anilino]ethanimidoyl cyanide
CID 172976686
(1Z)-2-amino-2-imino-N-[3-[(4-methoxyphenyl)carbamoyl]anilino]ethanimidoyl cyanide
CID 172976313
(1Z)-2-amino-N-[3-(ethylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976316
(1Z)-2-amino-2-imino-N-(3-propan-2-ylanilino)ethanimidoyl cyanide
CID 172980200
(1Z)-2-amino-2-imino-N-(3-propan-2-ylsulfonylanilino)ethanimidoyl cyanide
CID 172979078
methyl 2-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]acetate
CID 172976197
4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid
CID 172977638
(1Z)-2-amino-2-imino-N-[4-[3-(methylcarbamoyl)phenoxy]anilino]ethanimidoyl cyanide
CID 172979156
methyl 3-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-1H-pyrazole-5-carboxylate
CID 172978184
(1Z)-2-amino-N-[3-(cyclopropanecarbonylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172976419
methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(propan-2-ylamino)benzoate
CID 172976444

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate?
The IUPAC name of propan-2-yl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate (CID 172931870) is propan-2-yl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate.
What is the SMILES notation for propan-2-yl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate?
The canonical SMILES for propan-2-yl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate is [H]/N=C(N)/C(C#N)=N/Nc1cccc(C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate?
The InChIKey is UAXQPKWMXAREGS-WOJGMQOQSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-8(2)20-13(19)9-4-3-5-10(6-9)17-18-11(7-14)12(15)16/h3-6,8,17H,1-2H3,(H3,15,16)/b18-11+.
What are the key properties of propan-2-yl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate?
propan-2-yl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate has a molecular weight of 273.30 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate is sourced from PubChem (CID 172931870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).