methyl 3-[2-(dicyanomethylidene)hydrazinyl]-4-hydroxy-5-methoxybenzoate

C12H10N4O4 — CID 169340084

IUPACmethyl 3-[2-(dicyanomethylidene)hydrazinyl]-4-hydroxy-5-methoxybenzoate
SMILESCOC(=O)c1cc(NN=C(C#N)C#N)c(O)c(OC)c1
InChIInChI=1S/C12H10N4O4/c1-19-10-4-7(12(18)20-2)3-9(11(10)17)16-15-8(5-13)6-14/h3-4,16-17H,1-2H3
InChIKeyXAZYWNFCCUQMOS-UHFFFAOYSA-N
MW274.24 g/mol
LogP1.00
Rot. Bonds4

About methyl 3-[2-(dicyanomethylidene)hydrazinyl]-4-hydroxy-5-methoxybenzoate

methyl 3-[2-(dicyanomethylidene)hydrazinyl]-4-hydroxy-5-methoxybenzoate (PubChem CID 169340084) has the molecular formula C12H10N4O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is methyl 3-[2-(dicyanomethylidene)hydrazinyl]-4-hydroxy-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[2-(dicyanomethylidene)hydrazinyl]-4-hydroxy-5-methoxybenzoate
PubChem CID169340084
Molecular FormulaC12H10N4O4
Molecular Weight274.24 g/mol
Exact Mass274.07
IUPAC Namemethyl 3-[2-(dicyanomethylidene)hydrazinyl]-4-hydroxy-5-methoxybenzoate
SMILESCOC(=O)c1cc(NN=C(C#N)C#N)c(O)c(OC)c1
InChIInChI=1S/C12H10N4O4/c1-19-10-4-7(12(18)20-2)3-9(11(10)17)16-15-8(5-13)6-14/h3-4,16-17H,1-2H3
InChIKeyXAZYWNFCCUQMOS-UHFFFAOYSA-N
XLogP1.00
TPSA127.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate
CID 168543713
3-[2-(dicyanomethylidene)hydrazinyl]-4-methoxybenzamide
CID 169341777
methyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate
CID 169338794
methyl 4-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-5-methoxybenzoate
CID 169338130
methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 3049418
2-[(4,5-dimethoxy-2-methylphenyl)hydrazinylidene]propanedinitrile
CID 169338095
[5-chloro-3-[2-(dicyanomethylidene)hydrazinyl]-2-hydroxyphenyl] benzoate
CID 169339355
2-[(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)hydrazinylidene]propanedinitrile
CID 169340787
2-[[4-(3,4-dimethoxybenzoyl)phenyl]hydrazinylidene]propanedinitrile
CID 169341217
methyl 4-hydroxy-3-iodo-5-methoxybenzoate
CID 53426739
2-[(4-bromo-2-methoxyphenyl)hydrazinylidene]propanedinitrile
CID 169341937
methyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 169341688

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(dicyanomethylidene)hydrazinyl]-4-hydroxy-5-methoxybenzoate?
The IUPAC name of methyl 3-[2-(dicyanomethylidene)hydrazinyl]-4-hydroxy-5-methoxybenzoate (CID 169340084) is methyl 3-[2-(dicyanomethylidene)hydrazinyl]-4-hydroxy-5-methoxybenzoate.
What is the SMILES notation for methyl 3-[2-(dicyanomethylidene)hydrazinyl]-4-hydroxy-5-methoxybenzoate?
The canonical SMILES for methyl 3-[2-(dicyanomethylidene)hydrazinyl]-4-hydroxy-5-methoxybenzoate is COC(=O)c1cc(NN=C(C#N)C#N)c(O)c(OC)c1.
What is the InChIKey of methyl 3-[2-(dicyanomethylidene)hydrazinyl]-4-hydroxy-5-methoxybenzoate?
The InChIKey is XAZYWNFCCUQMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4/c1-19-10-4-7(12(18)20-2)3-9(11(10)17)16-15-8(5-13)6-14/h3-4,16-17H,1-2H3.
What are the key properties of methyl 3-[2-(dicyanomethylidene)hydrazinyl]-4-hydroxy-5-methoxybenzoate?
methyl 3-[2-(dicyanomethylidene)hydrazinyl]-4-hydroxy-5-methoxybenzoate has a molecular weight of 274.24 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(dicyanomethylidene)hydrazinyl]-4-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 169340084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).