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

C17H14FNO6 — CID 9386777

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1F
InChIInChI=1S/C17H14FNO6/c1-10-2-3-11(6-15(10)18)17(20)24-8-13-5-14(19(21)22)4-12-7-23-9-25-16(12)13/h2-6H,7-9H2,1H3
InChIKeyKKBUAGNIDNFWAH-UHFFFAOYSA-N
MW347.30 g/mol
LogP3.27
Rot. Bonds4

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

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate (PubChem CID 9386777) has the molecular formula C17H14FNO6 and a molecular weight of 347.30 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
PubChem CID9386777
Molecular FormulaC17H14FNO6
Molecular Weight347.30 g/mol
Exact Mass347.08
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1F
InChIInChI=1S/C17H14FNO6/c1-10-2-3-11(6-15(10)18)17(20)24-8-13-5-14(19(21)22)4-12-7-23-9-25-16(12)13/h2-6H,7-9H2,1H3
InChIKeyKKBUAGNIDNFWAH-UHFFFAOYSA-N
XLogP3.27
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2,6-difluorobenzoate
CID 2645620
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
CID 2645525
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloropyridine-4-carboxylate
CID 24524559
(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-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16958620
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 71905357
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate
CID 27004741
(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 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2640669
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate (CID 9386777) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1F.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate?
The InChIKey is KKBUAGNIDNFWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO6/c1-10-2-3-11(6-15(10)18)17(20)24-8-13-5-14(19(21)22)4-12-7-23-9-25-16(12)13/h2-6H,7-9H2,1H3.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate has a molecular weight of 347.30 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9386777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).