7-(2-bromophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine

C14H10BrNO4 — CID 4192483

IUPAC7-(2-bromophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine
SMILESO=[N+]([O-])c1cc2c(cc1-c1ccccc1Br)OCCO2
InChIInChI=1S/C14H10BrNO4/c15-11-4-2-1-3-9(11)10-7-13-14(20-6-5-19-13)8-12(10)16(17)18/h1-4,7-8H,5-6H2
InChIKeyDTRJTWBFHDVUOU-UHFFFAOYSA-N
MW336.14 g/mol
LogP3.80
Rot. Bonds2

About 7-(2-bromophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine

7-(2-bromophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine (PubChem CID 4192483) has the molecular formula C14H10BrNO4 and a molecular weight of 336.14 g/mol. Its IUPAC name is 7-(2-bromophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name7-(2-bromophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine
PubChem CID4192483
Molecular FormulaC14H10BrNO4
Molecular Weight336.14 g/mol
Exact Mass334.98
IUPAC Name7-(2-bromophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine
SMILESO=[N+]([O-])c1cc2c(cc1-c1ccccc1Br)OCCO2
InChIInChI=1S/C14H10BrNO4/c15-11-4-2-1-3-9(11)10-7-13-14(20-6-5-19-13)8-12(10)16(17)18/h1-4,7-8H,5-6H2
InChIKeyDTRJTWBFHDVUOU-UHFFFAOYSA-N
XLogP3.80
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.14
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

12-nitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine
CID 11058876
14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)diselanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 10747227
1-bromo-2-nitrobenzene
CID 158366116
6-(2-iodophenoxy)-7-nitro-2,3-dihydro-1,4-benzodioxine
CID 60965780
(4-bromophenyl)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 3325153
2-bromo-4-chloro-1-(2-nitrophenyl)benzene
CID 162775338
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate
CID 9454697
14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 10507791
12,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,25-diamine
CID 11134605
6-(2-nitrophenyl)-1,3-benzodioxole-5-carbaldehyde
CID 86153224
(1R)-2-bromo-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 96564388
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504

Frequently Asked Questions

What is the IUPAC name of 7-(2-bromophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 7-(2-bromophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine (CID 4192483) is 7-(2-bromophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 7-(2-bromophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 7-(2-bromophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine is O=[N+]([O-])c1cc2c(cc1-c1ccccc1Br)OCCO2.
What is the InChIKey of 7-(2-bromophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine?
The InChIKey is DTRJTWBFHDVUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO4/c15-11-4-2-1-3-9(11)10-7-13-14(20-6-5-19-13)8-12(10)16(17)18/h1-4,7-8H,5-6H2.
What are the key properties of 7-(2-bromophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine?
7-(2-bromophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine has a molecular weight of 336.14 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 4192483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).