(5R)-3-bromo-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dihydro-1,2-oxazole

C10H6BrF2NO3 — CID 123332997

IUPAC(5R)-3-bromo-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dihydro-1,2-oxazole
SMILESFC1(F)Oc2ccc([C@H]3C=C(Br)NO3)cc2O1
InChIInChI=1S/C10H6BrF2NO3/c11-9-4-7(17-14-9)5-1-2-6-8(3-5)16-10(12,13)15-6/h1-4,7,14H/t7-/m1/s1
InChIKeyPWQPZQWJNOCSRW-SSDOTTSWSA-N
MW306.06 g/mol
LogP2.82
Rot. Bonds1

About (5R)-3-bromo-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dihydro-1,2-oxazole

(5R)-3-bromo-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dihydro-1,2-oxazole (PubChem CID 123332997) has the molecular formula C10H6BrF2NO3 and a molecular weight of 306.06 g/mol. Its IUPAC name is (5R)-3-bromo-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5R)-3-bromo-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dihydro-1,2-oxazole
PubChem CID123332997
Molecular FormulaC10H6BrF2NO3
Molecular Weight306.06 g/mol
Exact Mass304.95
IUPAC Name(5R)-3-bromo-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dihydro-1,2-oxazole
SMILESFC1(F)Oc2ccc([C@H]3C=C(Br)NO3)cc2O1
InChIInChI=1S/C10H6BrF2NO3/c11-9-4-7(17-14-9)5-1-2-6-8(3-5)16-10(12,13)15-6/h1-4,7,14H/t7-/m1/s1
InChIKeyPWQPZQWJNOCSRW-SSDOTTSWSA-N
XLogP2.82
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.06
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-bromo-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dihydro-1,2-oxazole?
The IUPAC name of (5R)-3-bromo-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dihydro-1,2-oxazole (CID 123332997) is (5R)-3-bromo-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5R)-3-bromo-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dihydro-1,2-oxazole?
The canonical SMILES for (5R)-3-bromo-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dihydro-1,2-oxazole is FC1(F)Oc2ccc([C@H]3C=C(Br)NO3)cc2O1.
What is the InChIKey of (5R)-3-bromo-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dihydro-1,2-oxazole?
The InChIKey is PWQPZQWJNOCSRW-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H6BrF2NO3/c11-9-4-7(17-14-9)5-1-2-6-8(3-5)16-10(12,13)15-6/h1-4,7,14H/t7-/m1/s1.
What are the key properties of (5R)-3-bromo-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dihydro-1,2-oxazole?
(5R)-3-bromo-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dihydro-1,2-oxazole has a molecular weight of 306.06 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-bromo-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 123332997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).