(6-bromo-1,3-benzodioxol-5-yl)methyl 2-(2-nitrophenoxy)acetate

C16H12BrNO7 — CID 7433944

IUPAC(6-bromo-1,3-benzodioxol-5-yl)methyl 2-(2-nitrophenoxy)acetate
SMILESO=C(COc1ccccc1[N+](=O)[O-])OCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C16H12BrNO7/c17-11-6-15-14(24-9-25-15)5-10(11)7-23-16(19)8-22-13-4-2-1-3-12(13)18(20)21/h1-6H,7-9H2
InChIKeyKOYYHHIJDZPCLE-UHFFFAOYSA-N
MW410.18 g/mol
LogP3.21
Rot. Bonds6

About (6-bromo-1,3-benzodioxol-5-yl)methyl 2-(2-nitrophenoxy)acetate

(6-bromo-1,3-benzodioxol-5-yl)methyl 2-(2-nitrophenoxy)acetate (PubChem CID 7433944) has the molecular formula C16H12BrNO7 and a molecular weight of 410.18 g/mol. Its IUPAC name is (6-bromo-1,3-benzodioxol-5-yl)methyl 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name(6-bromo-1,3-benzodioxol-5-yl)methyl 2-(2-nitrophenoxy)acetate
PubChem CID7433944
Molecular FormulaC16H12BrNO7
Molecular Weight410.18 g/mol
Exact Mass408.98
IUPAC Name(6-bromo-1,3-benzodioxol-5-yl)methyl 2-(2-nitrophenoxy)acetate
SMILESO=C(COc1ccccc1[N+](=O)[O-])OCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C16H12BrNO7/c17-11-6-15-14(24-9-25-15)5-10(11)7-23-16(19)8-22-13-4-2-1-3-12(13)18(20)21/h1-6H,7-9H2
InChIKeyKOYYHHIJDZPCLE-UHFFFAOYSA-N
XLogP3.21
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.18
LogP ≤ 53.21
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-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate
CID 9454697
1-benzothiophen-3-ylmethyl 2-(2-nitrophenoxy)acetate
CID 55886139
[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 35460918
(5-acetyl-2-ethoxyphenyl)methyl 2-(2-nitrophenoxy)acetate
CID 7788899
(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-nitrophenoxy)acetate
CID 7889853
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-nitrophenoxy)ethanone
CID 9013412
[2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 16540047
(2-bromophenyl)methyl 2-(2-nitrophenyl)acetate
CID 55316012
triphenylstannyl 2-(2-nitrophenoxy)acetate
CID 16706573
(2S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 28839107
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenoxy)acetate
CID 40561219
(2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 28839102

Frequently Asked Questions

What is the IUPAC name of (6-bromo-1,3-benzodioxol-5-yl)methyl 2-(2-nitrophenoxy)acetate?
The IUPAC name of (6-bromo-1,3-benzodioxol-5-yl)methyl 2-(2-nitrophenoxy)acetate (CID 7433944) is (6-bromo-1,3-benzodioxol-5-yl)methyl 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for (6-bromo-1,3-benzodioxol-5-yl)methyl 2-(2-nitrophenoxy)acetate?
The canonical SMILES for (6-bromo-1,3-benzodioxol-5-yl)methyl 2-(2-nitrophenoxy)acetate is O=C(COc1ccccc1[N+](=O)[O-])OCc1cc2c(cc1Br)OCO2.
What is the InChIKey of (6-bromo-1,3-benzodioxol-5-yl)methyl 2-(2-nitrophenoxy)acetate?
The InChIKey is KOYYHHIJDZPCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO7/c17-11-6-15-14(24-9-25-15)5-10(11)7-23-16(19)8-22-13-4-2-1-3-12(13)18(20)21/h1-6H,7-9H2.
What are the key properties of (6-bromo-1,3-benzodioxol-5-yl)methyl 2-(2-nitrophenoxy)acetate?
(6-bromo-1,3-benzodioxol-5-yl)methyl 2-(2-nitrophenoxy)acetate has a molecular weight of 410.18 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1,3-benzodioxol-5-yl)methyl 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 7433944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).