methyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate

C13H11N3O2 — CID 168541208

IUPACmethyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NC=C(C#N)C#N
InChIInChI=1S/C13H11N3O2/c1-9-3-4-12(11(5-9)13(17)18-2)16-8-10(6-14)7-15/h3-5,8,16H,1-2H3
InChIKeyOYORCMLMXAJIRT-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.12
Rot. Bonds3

About methyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate

methyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate (PubChem CID 168541208) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is methyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate
PubChem CID168541208
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Namemethyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NC=C(C#N)C#N
InChIInChI=1S/C13H11N3O2/c1-9-3-4-12(11(5-9)13(17)18-2)16-8-10(6-14)7-15/h3-5,8,16H,1-2H3
InChIKeyOYORCMLMXAJIRT-UHFFFAOYSA-N
XLogP2.12
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile
CID 168541260
2-[(2-bromo-4-methylanilino)methylidene]propanedinitrile
CID 26485291
2-(2,2-dicyanoethenylamino)-N-(2,4-dimethylphenyl)benzamide
CID 168541901
methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate
CID 117063903
methyl 5-methyl-2-(prop-2-enylamino)benzoate
CID 45089729
methyl 5-methyl-2-(prop-2-enoylamino)benzoate
CID 43623759
methyl 5-methyl-2-(2-methylbutylamino)benzoate
CID 43679143
methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-5-methylbenzoate
CID 103202758
5-chloro-2-(2,2-dicyanoethenylamino)-N-methylbenzamide
CID 168542038
6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid
CID 60942037
methyl 2-[[2-(tert-butylamino)acetyl]amino]-5-methylbenzoate
CID 78929389
methyl 2-[1-(4-hydroxyphenyl)ethylamino]-5-methylbenzoate
CID 43679229

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate?
The IUPAC name of methyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate (CID 168541208) is methyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate.
What is the SMILES notation for methyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate?
The canonical SMILES for methyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate is COC(=O)c1cc(C)ccc1NC=C(C#N)C#N.
What is the InChIKey of methyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate?
The InChIKey is OYORCMLMXAJIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-9-3-4-12(11(5-9)13(17)18-2)16-8-10(6-14)7-15/h3-5,8,16H,1-2H3.
What are the key properties of methyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate?
methyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate has a molecular weight of 241.25 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate is sourced from PubChem (CID 168541208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).