(3aR,4S,7aS)-4-bromo-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one

C9H10BrClO3 — CID 134875056

IUPAC(3aR,4S,7aS)-4-bromo-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
SMILESCC1(C)O[C@H]2[C@H](Br)C(=O)C=C(Cl)[C@H]2O1
InChIInChI=1S/C9H10BrClO3/c1-9(2)13-7-4(11)3-5(12)6(10)8(7)14-9/h3,6-8H,1-2H3/t6-,7-,8+/m1/s1
InChIKeyQSXOXBUFNUUGNA-PRJMDXOYSA-N
MW281.53 g/mol
LogP1.98
Rot. Bonds

About (3aR,4S,7aS)-4-bromo-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one

(3aR,4S,7aS)-4-bromo-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (PubChem CID 134875056) has the molecular formula C9H10BrClO3 and a molecular weight of 281.53 g/mol. Its IUPAC name is (3aR,4S,7aS)-4-bromo-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(3aR,4S,7aS)-4-bromo-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
PubChem CID134875056
Molecular FormulaC9H10BrClO3
Molecular Weight281.53 g/mol
Exact Mass279.95
IUPAC Name(3aR,4S,7aS)-4-bromo-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
SMILESCC1(C)O[C@H]2[C@H](Br)C(=O)C=C(Cl)[C@H]2O1
InChIInChI=1S/C9H10BrClO3/c1-9(2)13-7-4(11)3-5(12)6(10)8(7)14-9/h3,6-8H,1-2H3/t6-,7-,8+/m1/s1
InChIKeyQSXOXBUFNUUGNA-PRJMDXOYSA-N
XLogP1.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.53
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aS)-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 101220203
(3AR,7AS)-6-Bromo-2,2-dimethyl-3A,7A-dihydro-1,3-benzodioxol-5(4H)-one
CID 10263980
6-bromo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 133629051

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-4-bromo-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The IUPAC name of (3aR,4S,7aS)-4-bromo-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (CID 134875056) is (3aR,4S,7aS)-4-bromo-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.
What is the SMILES notation for (3aR,4S,7aS)-4-bromo-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The canonical SMILES for (3aR,4S,7aS)-4-bromo-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is CC1(C)O[C@H]2[C@H](Br)C(=O)C=C(Cl)[C@H]2O1.
What is the InChIKey of (3aR,4S,7aS)-4-bromo-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The InChIKey is QSXOXBUFNUUGNA-PRJMDXOYSA-N. The full InChI is InChI=1S/C9H10BrClO3/c1-9(2)13-7-4(11)3-5(12)6(10)8(7)14-9/h3,6-8H,1-2H3/t6-,7-,8+/m1/s1.
What are the key properties of (3aR,4S,7aS)-4-bromo-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
(3aR,4S,7aS)-4-bromo-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one has a molecular weight of 281.53 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-4-bromo-7-chloro-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is sourced from PubChem (CID 134875056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).