(5-cyano-2-fluorophenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C17H11FN2O6 — CID 37148270

IUPAC(5-cyano-2-fluorophenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESN#Cc1ccc(F)c(COC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)c1
InChIInChI=1S/C17H11FN2O6/c18-13-2-1-10(8-19)5-11(13)9-26-17(21)12-6-15-16(25-4-3-24-15)7-14(12)20(22)23/h1-2,5-7H,3-4,9H2
InChIKeyKZQUZCZNEIIVTB-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.73
Rot. Bonds4

About (5-cyano-2-fluorophenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

(5-cyano-2-fluorophenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 37148270) has the molecular formula C17H11FN2O6 and a molecular weight of 358.28 g/mol. Its IUPAC name is (5-cyano-2-fluorophenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name(5-cyano-2-fluorophenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID37148270
Molecular FormulaC17H11FN2O6
Molecular Weight358.28 g/mol
Exact Mass358.06
IUPAC Name(5-cyano-2-fluorophenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESN#Cc1ccc(F)c(COC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)c1
InChIInChI=1S/C17H11FN2O6/c18-13-2-1-10(8-19)5-11(13)9-26-17(21)12-6-15-16(25-4-3-24-15)7-14(12)20(22)23/h1-2,5-7H,3-4,9H2
InChIKeyKZQUZCZNEIIVTB-UHFFFAOYSA-N
XLogP2.73
TPSA111.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.73
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

(4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523324
(5-fluoro-2-methoxyphenyl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194104
3-O-[(5-cyano-2-fluorophenyl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
CID 37135950
(5-cyano-2-fluorophenyl)methyl 2-(2-cyanophenyl)benzoate
CID 55475194
(4-propan-2-ylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523511
(3-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523537
ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 58363677
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 39818171
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966218
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate
CID 9454697
[2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966205
(3-methylquinoxalin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 18192272

Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-fluorophenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of (5-cyano-2-fluorophenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 37148270) is (5-cyano-2-fluorophenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for (5-cyano-2-fluorophenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for (5-cyano-2-fluorophenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is N#Cc1ccc(F)c(COC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)c1.
What is the InChIKey of (5-cyano-2-fluorophenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is KZQUZCZNEIIVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O6/c18-13-2-1-10(8-19)5-11(13)9-26-17(21)12-6-15-16(25-4-3-24-15)7-14(12)20(22)23/h1-2,5-7H,3-4,9H2.
What are the key properties of (5-cyano-2-fluorophenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
(5-cyano-2-fluorophenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 358.28 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-2-fluorophenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 37148270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).