(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate

C17H12N2O6 — CID 2645525

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1
InChIInChI=1S/C17H12N2O6/c18-7-11-1-3-12(4-2-11)17(20)24-9-14-6-15(19(21)22)5-13-8-23-10-25-16(13)14/h1-6H,8-10H2
InChIKeyWXRWTEUYBMKGOG-UHFFFAOYSA-N
MW340.29 g/mol
LogP2.69
Rot. Bonds4

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate (PubChem CID 2645525) has the molecular formula C17H12N2O6 and a molecular weight of 340.29 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
PubChem CID2645525
Molecular FormulaC17H12N2O6
Molecular Weight340.29 g/mol
Exact Mass340.07
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1
InChIInChI=1S/C17H12N2O6/c18-7-11-1-3-12(4-2-11)17(20)24-9-14-6-15(19(21)22)5-13-8-23-10-25-16(13)14/h1-6H,8-10H2
InChIKeyWXRWTEUYBMKGOG-UHFFFAOYSA-N
XLogP2.69
TPSA111.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
CID 9386777
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloropyridine-4-carboxylate
CID 24524559
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16958620
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619160
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 71905357
3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 7778799
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 18199777
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate
CID 7713490
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648922
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2640669

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate (CID 2645525) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate is N#Cc1ccc(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate?
The InChIKey is WXRWTEUYBMKGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O6/c18-7-11-1-3-12(4-2-11)17(20)24-9-14-6-15(19(21)22)5-13-8-23-10-25-16(13)14/h1-6H,8-10H2.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate has a molecular weight of 340.29 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate is sourced from PubChem (CID 2645525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).