methyl 4-(2,2-dicyanoethenylamino)dibenzo-p-dioxin-2-carboxylate

C18H11N3O4 — CID 168543865

IUPACmethyl 4-(2,2-dicyanoethenylamino)dibenzo-p-dioxin-2-carboxylate
SMILESCOC(=O)c1cc(NC=C(C#N)C#N)c2c(c1)Oc1ccccc1O2
InChIInChI=1S/C18H11N3O4/c1-23-18(22)12-6-13(21-10-11(8-19)9-20)17-16(7-12)24-14-4-2-3-5-15(14)25-17/h2-7,10,21H,1H3
InChIKeyNOIJZZBMUDDOGX-UHFFFAOYSA-N
MW333.30 g/mol
LogP3.71
Rot. Bonds3

About methyl 4-(2,2-dicyanoethenylamino)dibenzo-p-dioxin-2-carboxylate

methyl 4-(2,2-dicyanoethenylamino)dibenzo-p-dioxin-2-carboxylate (PubChem CID 168543865) has the molecular formula C18H11N3O4 and a molecular weight of 333.30 g/mol. Its IUPAC name is methyl 4-(2,2-dicyanoethenylamino)dibenzo-p-dioxin-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,2-dicyanoethenylamino)dibenzo-p-dioxin-2-carboxylate
PubChem CID168543865
Molecular FormulaC18H11N3O4
Molecular Weight333.30 g/mol
Exact Mass333.07
IUPAC Namemethyl 4-(2,2-dicyanoethenylamino)dibenzo-p-dioxin-2-carboxylate
SMILESCOC(=O)c1cc(NC=C(C#N)C#N)c2c(c1)Oc1ccccc1O2
InChIInChI=1S/C18H11N3O4/c1-23-18(22)12-6-13(21-10-11(8-19)9-20)17-16(7-12)24-14-4-2-3-5-15(14)25-17/h2-7,10,21H,1H3
InChIKeyNOIJZZBMUDDOGX-UHFFFAOYSA-N
XLogP3.71
TPSA104.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-isocyanatodibenzo-p-dioxin-2-carboxylate
CID 169354391
methyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate
CID 168543713
methyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate
CID 168542745
methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate
CID 117063903
methyl 7-(2,2-dicyanoethenylamino)-2-methyl-1,3-benzoxazole-5-carboxylate
CID 168545389
methyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate
CID 168541208
methyl 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperidin-1-yl)benzoate
CID 168543173
methyl 4-(2,2-dicyanoethenylamino)-3-iodo-5-phenylmethoxybenzoate
CID 168542705
3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide
CID 168541185
methyl 3-[[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]amino]thiophene-2-carboxylate
CID 2820250
tert-butyl N-[2-(2,2-dicyanoethenylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 168542700
methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]dibenzo-p-dioxin-1-carboxylate
CID 168539399

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-dicyanoethenylamino)dibenzo-p-dioxin-2-carboxylate?
The IUPAC name of methyl 4-(2,2-dicyanoethenylamino)dibenzo-p-dioxin-2-carboxylate (CID 168543865) is methyl 4-(2,2-dicyanoethenylamino)dibenzo-p-dioxin-2-carboxylate.
What is the SMILES notation for methyl 4-(2,2-dicyanoethenylamino)dibenzo-p-dioxin-2-carboxylate?
The canonical SMILES for methyl 4-(2,2-dicyanoethenylamino)dibenzo-p-dioxin-2-carboxylate is COC(=O)c1cc(NC=C(C#N)C#N)c2c(c1)Oc1ccccc1O2.
What is the InChIKey of methyl 4-(2,2-dicyanoethenylamino)dibenzo-p-dioxin-2-carboxylate?
The InChIKey is NOIJZZBMUDDOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O4/c1-23-18(22)12-6-13(21-10-11(8-19)9-20)17-16(7-12)24-14-4-2-3-5-15(14)25-17/h2-7,10,21H,1H3.
What are the key properties of methyl 4-(2,2-dicyanoethenylamino)dibenzo-p-dioxin-2-carboxylate?
methyl 4-(2,2-dicyanoethenylamino)dibenzo-p-dioxin-2-carboxylate has a molecular weight of 333.30 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-dicyanoethenylamino)dibenzo-p-dioxin-2-carboxylate is sourced from PubChem (CID 168543865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).