methyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate

C13H11N3O4 — CID 168543713

IUPACmethyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate
SMILESCOC(=O)c1cc(NC=C(C#N)C#N)c(O)c(OC)c1
InChIInChI=1S/C13H11N3O4/c1-19-11-4-9(13(18)20-2)3-10(12(11)17)16-7-8(5-14)6-15/h3-4,7,16-17H,1-2H3
InChIKeyKGJNZSOSFLKYAJ-UHFFFAOYSA-N
MW273.25 g/mol
LogP1.53
Rot. Bonds4

About methyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate

methyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate (PubChem CID 168543713) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is methyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate
PubChem CID168543713
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Namemethyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate
SMILESCOC(=O)c1cc(NC=C(C#N)C#N)c(O)c(OC)c1
InChIInChI=1S/C13H11N3O4/c1-19-11-4-9(13(18)20-2)3-10(12(11)17)16-7-8(5-14)6-15/h3-4,7,16-17H,1-2H3
InChIKeyKGJNZSOSFLKYAJ-UHFFFAOYSA-N
XLogP1.53
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate
CID 168542745
methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate
CID 117063903
methyl 3-[2-(dicyanomethylidene)hydrazinyl]-4-hydroxy-5-methoxybenzoate
CID 169340084
methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-5-methoxybenzoate
CID 168539200
methyl 7-(2,2-dicyanoethenylamino)-2-methyl-1,3-benzoxazole-5-carboxylate
CID 168545389
methyl 4-(2,2-dicyanoethenylamino)dibenzo-p-dioxin-2-carboxylate
CID 168543865
3-(2,2-dicyanoethenylamino)-N,N-diethyl-4,5-dimethoxybenzamide
CID 168543867
methyl 4-hydroxy-3-iodo-5-methoxybenzoate
CID 53426739
methyl 4-(2,2-dicyanoethenylamino)-3-iodo-5-phenylmethoxybenzoate
CID 168542705
3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide
CID 168541185
2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile
CID 168545306
methyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate
CID 168541208

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate?
The IUPAC name of methyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate (CID 168543713) is methyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate.
What is the SMILES notation for methyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate?
The canonical SMILES for methyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate is COC(=O)c1cc(NC=C(C#N)C#N)c(O)c(OC)c1.
What is the InChIKey of methyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate?
The InChIKey is KGJNZSOSFLKYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c1-19-11-4-9(13(18)20-2)3-10(12(11)17)16-7-8(5-14)6-15/h3-4,7,16-17H,1-2H3.
What are the key properties of methyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate?
methyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate has a molecular weight of 273.25 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 168543713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).