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

C18H17NO6 — CID 2646012

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1
InChIInChI=1S/C18H17NO6/c1-2-12-3-5-13(6-4-12)18(20)24-10-15-8-16(19(21)22)7-14-9-23-11-25-17(14)15/h3-8H,2,9-11H2,1H3
InChIKeyDYYZKXKYKKOYBX-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.38
Rot. Bonds5

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

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate (PubChem CID 2646012) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
PubChem CID2646012
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1
InChIInChI=1S/C18H17NO6/c1-2-12-3-5-13(6-4-12)18(20)24-10-15-8-16(19(21)22)7-14-9-23-11-25-17(14)15/h3-8H,2,9-11H2,1H3
InChIKeyDYYZKXKYKKOYBX-UHFFFAOYSA-N
XLogP3.38
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.38
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-cyanobenzoate
CID 2645525
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
CID 9386777
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 7364716
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619160
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloropyridine-4-carboxylate
CID 24524559
(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 2,6-difluorobenzoate
CID 2645620
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate
CID 27004741
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133064
3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 7778799
cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019718

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate (CID 2646012) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate is CCc1ccc(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate?
The InChIKey is DYYZKXKYKKOYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c1-2-12-3-5-13(6-4-12)18(20)24-10-15-8-16(19(21)22)7-14-9-23-11-25-17(14)15/h3-8H,2,9-11H2,1H3.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate has a molecular weight of 343.34 g/mol, XLogP of 3.38, 5 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 4-ethylbenzoate is sourced from PubChem (CID 2646012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).