(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate

C16H12BrNO6 — CID 9454697

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate
SMILESO=C(OCc1cc2c(cc1Br)OCCO2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12BrNO6/c17-12-8-15-14(22-5-6-23-15)7-10(12)9-24-16(19)11-3-1-2-4-13(11)18(20)21/h1-4,7-8H,5-6,9H2
InChIKeySYLQWHYINWFSTB-UHFFFAOYSA-N
MW394.18 g/mol
LogP3.49
Rot. Bonds4

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate (PubChem CID 9454697) has the molecular formula C16H12BrNO6 and a molecular weight of 394.18 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate
PubChem CID9454697
Molecular FormulaC16H12BrNO6
Molecular Weight394.18 g/mol
Exact Mass392.98
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate
SMILESO=C(OCc1cc2c(cc1Br)OCCO2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12BrNO6/c17-12-8-15-14(22-5-6-23-15)7-10(12)9-24-16(19)11-3-1-2-4-13(11)18(20)21/h1-4,7-8H,5-6,9H2
InChIKeySYLQWHYINWFSTB-UHFFFAOYSA-N
XLogP3.49
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 53.49
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-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate
CID 7868386
(6-bromo-1,3-benzodioxol-5-yl)methyl 2-(2-nitrophenoxy)acetate
CID 7433944
(6-bromo-1,3-benzodioxol-5-yl)methyl 2,3-dichlorobenzoate
CID 7432888
(2,5-dimethylphenyl)methyl 2-nitrobenzoate
CID 2662210
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55703911
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-nitrobenzoate
CID 7463573
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate
CID 7966436
(4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523324
(3-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523537
6-bromo-7-[(3-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
CID 32709027
(3-methylquinoxalin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 18192272
[2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966205

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate (CID 9454697) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate is O=C(OCc1cc2c(cc1Br)OCCO2)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate?
The InChIKey is SYLQWHYINWFSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO6/c17-12-8-15-14(22-5-6-23-15)7-10(12)9-24-16(19)11-3-1-2-4-13(11)18(20)21/h1-4,7-8H,5-6,9H2.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate has a molecular weight of 394.18 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate is sourced from PubChem (CID 9454697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).