methyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate

C12H13N5O2 — CID 172931597

IUPACmethyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(C(=O)OC)cc1C
InChIInChI=1S/C12H13N5O2/c1-7-5-8(12(18)19-2)3-4-9(7)16-17-10(6-13)11(14)15/h3-5,16H,1-2H3,(H3,14,15)/b17-10+
InChIKeyWPZFMAKMXLDVBC-LICLKQGHSA-N
MW259.27 g/mol
LogP1.01
Rot. Bonds4

About methyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate

methyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate (PubChem CID 172931597) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is methyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate
PubChem CID172931597
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Namemethyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(C(=O)OC)cc1C
InChIInChI=1S/C12H13N5O2/c1-7-5-8(12(18)19-2)3-4-9(7)16-17-10(6-13)11(14)15/h3-5,16H,1-2H3,(H3,14,15)/b17-10+
InChIKeyWPZFMAKMXLDVBC-LICLKQGHSA-N
XLogP1.01
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.01
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]-4-(propan-2-ylamino)benzoate
CID 172976444
(1Z)-2-amino-2-imino-N-[4-(methanesulfonamido)-2-methylanilino]ethanimidoyl cyanide
CID 172977633
tert-butyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorobenzoate
CID 172979189
5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylphenoxy]methyl]furan-2-carboxylic acid
CID 172978780
methyl 4-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]benzoate
CID 172976151
(1Z)-2-amino-N-[2-chloro-5-(methylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976257
ethyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,5-difluorobenzoate
CID 172976485
methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-phenylbenzoate
CID 172979293
(1Z)-2-amino-N-[4-(dimethylamino)-2-methoxyanilino]-2-iminoethanimidoyl cyanide
CID 172977383
(1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172976589
(1Z)-N-(2-acetamidoanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172931881
(1Z)-2-amino-N-(4-chloro-2-cyano-5-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172979926

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate?
The IUPAC name of methyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate (CID 172931597) is methyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate is [H]/N=C(N)/C(C#N)=N/Nc1ccc(C(=O)OC)cc1C.
What is the InChIKey of methyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate?
The InChIKey is WPZFMAKMXLDVBC-LICLKQGHSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-7-5-8(12(18)19-2)3-4-9(7)16-17-10(6-13)11(14)15/h3-5,16H,1-2H3,(H3,14,15)/b17-10+.
What are the key properties of methyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate?
methyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate has a molecular weight of 259.27 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate is sourced from PubChem (CID 172931597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).