(3aR,7aR)-4-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole

C9H11BrO2 — CID 14756301

IUPAC(3aR,7aR)-4-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1(C)O[C@@H]2C=CC=C(Br)[C@@H]2O1
InChIInChI=1S/C9H11BrO2/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3-5,7-8H,1-2H3/t7-,8+/m1/s1
InChIKeyFFDDSLRXEIZBKR-SFYZADRCSA-N
MW231.09 g/mol
LogP2.36
Rot. Bonds

About (3aR,7aR)-4-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole

(3aR,7aR)-4-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole (PubChem CID 14756301) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is (3aR,7aR)-4-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aR,7aR)-4-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
PubChem CID14756301
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name(3aR,7aR)-4-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1(C)O[C@@H]2C=CC=C(Br)[C@@H]2O1
InChIInChI=1S/C9H11BrO2/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3-5,7-8H,1-2H3/t7-,8+/m1/s1
InChIKeyFFDDSLRXEIZBKR-SFYZADRCSA-N
XLogP2.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The IUPAC name of (3aR,7aR)-4-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole (CID 14756301) is (3aR,7aR)-4-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole.
What is the SMILES notation for (3aR,7aR)-4-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The canonical SMILES for (3aR,7aR)-4-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole is CC1(C)O[C@@H]2C=CC=C(Br)[C@@H]2O1.
What is the InChIKey of (3aR,7aR)-4-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The InChIKey is FFDDSLRXEIZBKR-SFYZADRCSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3-5,7-8H,1-2H3/t7-,8+/m1/s1.
What are the key properties of (3aR,7aR)-4-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
(3aR,7aR)-4-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole has a molecular weight of 231.09 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole is sourced from PubChem (CID 14756301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).