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

C13H11N3O3 — CID 117063903

IUPACmethyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate
SMILESCOC(=O)c1ccc(NC=C(C#N)C#N)c(OC)c1
InChIInChI=1S/C13H11N3O3/c1-18-12-5-10(13(17)19-2)3-4-11(12)16-8-9(6-14)7-15/h3-5,8,16H,1-2H3
InChIKeyBZGBNOXRDRKCLQ-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.82
Rot. Bonds4

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

methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate (PubChem CID 117063903) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate
PubChem CID117063903
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Namemethyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate
SMILESCOC(=O)c1ccc(NC=C(C#N)C#N)c(OC)c1
InChIInChI=1S/C13H11N3O3/c1-18-12-5-10(13(17)19-2)3-4-11(12)16-8-9(6-14)7-15/h3-5,8,16H,1-2H3
InChIKeyBZGBNOXRDRKCLQ-UHFFFAOYSA-N
XLogP1.82
TPSA95.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate
CID 168543713
methyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate
CID 168542745
methyl 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperidin-1-yl)benzoate
CID 168543173
methyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate
CID 168541208
3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide
CID 168541185
N-(4-acetyl-2-methoxyphenyl)formamide
CID 145382079
methyl 4-(2,2-dicyanoethenylamino)dibenzo-p-dioxin-2-carboxylate
CID 168543865
3-(2,2-dicyanoethenylamino)-N,N-diethyl-4,5-dimethoxybenzamide
CID 168543867
2-[(4-acetyl-2-bromoanilino)methylidene]propanedinitrile
CID 168541634
methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate
CID 83318590
ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate
CID 144796187
2-(2,2-dicyanoethenylamino)-5-(2-methoxyphenoxy)benzoic acid
CID 168545096

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate?
The IUPAC name of methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate (CID 117063903) is methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate.
What is the SMILES notation for methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate?
The canonical SMILES for methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate is COC(=O)c1ccc(NC=C(C#N)C#N)c(OC)c1.
What is the InChIKey of methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate?
The InChIKey is BZGBNOXRDRKCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-18-12-5-10(13(17)19-2)3-4-11(12)16-8-9(6-14)7-15/h3-5,8,16H,1-2H3.
What are the key properties of methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate?
methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate has a molecular weight of 257.25 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate is sourced from PubChem (CID 117063903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).