methyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]acetate

C12H10N4O2 — CID 169337886

IUPACmethyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(NN=C(C#N)C#N)c1
InChIInChI=1S/C12H10N4O2/c1-18-12(17)6-9-3-2-4-10(5-9)15-16-11(7-13)8-14/h2-5,15H,6H2,1H3
InChIKeyOBNMKPBDJLYKPB-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.22
Rot. Bonds4

About methyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]acetate

methyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]acetate (PubChem CID 169337886) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is methyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]acetate
PubChem CID169337886
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Namemethyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(NN=C(C#N)C#N)c1
InChIInChI=1S/C12H10N4O2/c1-18-12(17)6-9-3-2-4-10(5-9)15-16-11(7-13)8-14/h2-5,15H,6H2,1H3
InChIKeyOBNMKPBDJLYKPB-UHFFFAOYSA-N
XLogP1.22
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]acetate
CID 172976197
2-[[3-(methoxymethoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169339661
methyl 2-[3-[(6-cyano-2-pyridinyl)amino]phenyl]acetate
CID 133416630
N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]methanesulfonamide
CID 169337738
2-[[3-(4-methoxyphenyl)phenyl]hydrazinylidene]propanedinitrile
CID 169338906
2-[(3-chlorophenyl)hydrazinylidene]propanedinitrile
CID 2603
tert-butyl N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 169338149
3-[2-(dicyanomethylidene)hydrazinyl]-N-(2-methylpropyl)benzamide
CID 169338365
methyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate
CID 169342777
methyl 2-[3-[[(2R)-2-aminopropyl]amino]phenyl]acetate
CID 54091562
2-[[3-(3,4,5-trimethoxyphenyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339325
2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid
CID 87853811

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]acetate (CID 169337886) is methyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]acetate is COC(=O)Cc1cccc(NN=C(C#N)C#N)c1.
What is the InChIKey of methyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]acetate?
The InChIKey is OBNMKPBDJLYKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c1-18-12(17)6-9-3-2-4-10(5-9)15-16-11(7-13)8-14/h2-5,15H,6H2,1H3.
What are the key properties of methyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]acetate?
methyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]acetate has a molecular weight of 242.24 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]acetate is sourced from PubChem (CID 169337886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).