(1R)-2-bromo-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol

C10H10BrNO5 — CID 96564388

IUPAC(1R)-2-bromo-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
SMILESO=[N+]([O-])c1cc2c(cc1[C@@H](O)CBr)OCCO2
InChIInChI=1S/C10H10BrNO5/c11-5-8(13)6-3-9-10(17-2-1-16-9)4-7(6)12(14)15/h3-4,8,13H,1-2,5H2/t8-/m0/s1
InChIKeyRSLHFPJTCMENQS-QMMMGPOBSA-N
MW304.10 g/mol
LogP1.79
Rot. Bonds3

About (1R)-2-bromo-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol

(1R)-2-bromo-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol (PubChem CID 96564388) has the molecular formula C10H10BrNO5 and a molecular weight of 304.10 g/mol. Its IUPAC name is (1R)-2-bromo-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol.

Molecular Properties

Compound Name(1R)-2-bromo-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
PubChem CID96564388
Molecular FormulaC10H10BrNO5
Molecular Weight304.10 g/mol
Exact Mass302.97
IUPAC Name(1R)-2-bromo-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
SMILESO=[N+]([O-])c1cc2c(cc1[C@@H](O)CBr)OCCO2
InChIInChI=1S/C10H10BrNO5/c11-5-8(13)6-3-9-10(17-2-1-16-9)4-7(6)12(14)15/h3-4,8,13H,1-2,5H2/t8-/m0/s1
InChIKeyRSLHFPJTCMENQS-QMMMGPOBSA-N
XLogP1.79
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.10
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl nitrate
CID 2925645
[(1S)-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl] nitrate
CID 7044759
2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]ethanol
CID 43384942
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
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 177352286
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride
CID 171263579
3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butan-1-ol
CID 66137231
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
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
3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butanoic acid
CID 66114584
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 131422553

Frequently Asked Questions

What is the IUPAC name of (1R)-2-bromo-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol?
The IUPAC name of (1R)-2-bromo-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol (CID 96564388) is (1R)-2-bromo-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol.
What is the SMILES notation for (1R)-2-bromo-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol?
The canonical SMILES for (1R)-2-bromo-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol is O=[N+]([O-])c1cc2c(cc1[C@@H](O)CBr)OCCO2.
What is the InChIKey of (1R)-2-bromo-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol?
The InChIKey is RSLHFPJTCMENQS-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H10BrNO5/c11-5-8(13)6-3-9-10(17-2-1-16-9)4-7(6)12(14)15/h3-4,8,13H,1-2,5H2/t8-/m0/s1.
What are the key properties of (1R)-2-bromo-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol?
(1R)-2-bromo-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol has a molecular weight of 304.10 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-bromo-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol is sourced from PubChem (CID 96564388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).