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

C12H13N5O2 — CID 172976197

IUPACmethyl 2-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]acetate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(CC(=O)OC)c1
InChIInChI=1S/C12H13N5O2/c1-19-11(18)6-8-3-2-4-9(5-8)16-17-10(7-13)12(14)15/h2-5,16H,6H2,1H3,(H3,14,15)/b17-10+
InChIKeyCUCXBGLKZGFLSN-LICLKQGHSA-N
MW259.27 g/mol
LogP0.63
Rot. Bonds5

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

methyl 2-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]acetate (PubChem CID 172976197) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is methyl 2-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]acetate
PubChem CID172976197
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Namemethyl 2-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]acetate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(CC(=O)OC)c1
InChIInChI=1S/C12H13N5O2/c1-19-11(18)6-8-3-2-4-9(5-8)16-17-10(7-13)12(14)15/h2-5,16H,6H2,1H3,(H3,14,15)/b17-10+
InChIKeyCUCXBGLKZGFLSN-LICLKQGHSA-N
XLogP0.63
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.63
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 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]acetate
CID 169337886
(1Z)-2-amino-N-[3-(diethylaminomethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978525
benzyl N-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]carbamate
CID 172978187
(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
propan-2-yl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate
CID 172931870
(1Z)-2-amino-2-imino-N-[3-[(4-methoxyphenyl)carbamoyl]anilino]ethanimidoyl cyanide
CID 172976313
(1Z)-2-amino-2-imino-N-[3-(2-methylpropylcarbamoyl)anilino]ethanimidoyl cyanide
CID 172976686
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
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-methoxybenzoic acid
CID 172931853

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]acetate (CID 172976197) is methyl 2-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]acetate is [H]/N=C(N)/C(C#N)=N/Nc1cccc(CC(=O)OC)c1.
What is the InChIKey of methyl 2-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]acetate?
The InChIKey is CUCXBGLKZGFLSN-LICLKQGHSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-19-11(18)6-8-3-2-4-9(5-8)16-17-10(7-13)12(14)15/h2-5,16H,6H2,1H3,(H3,14,15)/b17-10+.
What are the key properties of methyl 2-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]acetate?
methyl 2-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]acetate has a molecular weight of 259.27 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]acetate is sourced from PubChem (CID 172976197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).