6-bromo-7-[(3-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine

C15H12BrNO5 — CID 32709027

IUPAC6-bromo-7-[(3-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESO=[N+]([O-])c1cccc(OCc2cc3c(cc2Br)OCCO3)c1
InChIInChI=1S/C15H12BrNO5/c16-13-8-15-14(20-4-5-21-15)6-10(13)9-22-12-3-1-2-11(7-12)17(18)19/h1-3,6-8H,4-5,9H2
InChIKeyREBOKLRGRFMZSI-UHFFFAOYSA-N
MW366.17 g/mol
LogP3.71
Rot. Bonds4

About 6-bromo-7-[(3-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine

6-bromo-7-[(3-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 32709027) has the molecular formula C15H12BrNO5 and a molecular weight of 366.17 g/mol. Its IUPAC name is 6-bromo-7-[(3-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-7-[(3-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID32709027
Molecular FormulaC15H12BrNO5
Molecular Weight366.17 g/mol
Exact Mass364.99
IUPAC Name6-bromo-7-[(3-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESO=[N+]([O-])c1cccc(OCc2cc3c(cc2Br)OCCO3)c1
InChIInChI=1S/C15H12BrNO5/c16-13-8-15-14(20-4-5-21-15)6-10(13)9-22-12-3-1-2-11(7-12)17(18)19/h1-3,6-8H,4-5,9H2
InChIKeyREBOKLRGRFMZSI-UHFFFAOYSA-N
XLogP3.71
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-nitro-2-[(3-nitrophenoxy)methyl]aniline
CID 62195790
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55703911
2-bromo-1-[(3-ethylphenoxy)methyl]-4-nitrobenzene
CID 64764185
2-nitro-6-[(3-nitrophenoxy)methyl]aniline
CID 107352074
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate
CID 9454697
3-[(2-bromo-4-nitrophenyl)methoxy]pyridine
CID 112558785
7-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-4-methylchromen-2-one
CID 26000081
3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile
CID 114481581
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-nitrophenoxy)acetamide
CID 31675916

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[(3-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-bromo-7-[(3-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine (CID 32709027) is 6-bromo-7-[(3-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-7-[(3-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-bromo-7-[(3-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine is O=[N+]([O-])c1cccc(OCc2cc3c(cc2Br)OCCO3)c1.
What is the InChIKey of 6-bromo-7-[(3-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is REBOKLRGRFMZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO5/c16-13-8-15-14(20-4-5-21-15)6-10(13)9-22-12-3-1-2-11(7-12)17(18)19/h1-3,6-8H,4-5,9H2.
What are the key properties of 6-bromo-7-[(3-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine?
6-bromo-7-[(3-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 366.17 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[(3-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 32709027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).