2-[(3aS,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]acetonitrile

C11H14BrNO2 — CID 53465879

IUPAC2-[(3aS,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]acetonitrile
SMILESCC1(C)O[C@H]2C[C@H](CC#N)C=C(Br)[C@H]2O1
InChIInChI=1S/C11H14BrNO2/c1-11(2)14-9-6-7(3-4-13)5-8(12)10(9)15-11/h5,7,9-10H,3,6H2,1-2H3/t7-,9+,10-/m1/s1
InChIKeyMQLBJMXPLABYLO-FKTZTGRPSA-N
MW272.14 g/mol
LogP2.72
Rot. Bonds1

About 2-[(3aS,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]acetonitrile

2-[(3aS,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]acetonitrile (PubChem CID 53465879) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 2-[(3aS,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3aS,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]acetonitrile
PubChem CID53465879
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name2-[(3aS,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]acetonitrile
SMILESCC1(C)O[C@H]2C[C@H](CC#N)C=C(Br)[C@H]2O1
InChIInChI=1S/C11H14BrNO2/c1-11(2)14-9-6-7(3-4-13)5-8(12)10(9)15-11/h5,7,9-10H,3,6H2,1-2H3/t7-,9+,10-/m1/s1
InChIKeyMQLBJMXPLABYLO-FKTZTGRPSA-N
XLogP2.72
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,4S,5S,7aS)-7-bromo-5-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 134853657
2-[(4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetonitrile
CID 58253138
2-[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile
CID 10867228
(3aR,8aS,9aR)-2,2-dimethyl-6,8a,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-4-one
CID 10375801
N,N-dibenzyl-2-[6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetamide
CID 22415344
2-[(3aS,4R,5S,9bR)-5-(hydroxymethyl)-2,2,5-trimethyl-4,6,7,8,9,9b-hexahydro-3aH-benzo[e][1,3]benzodioxol-4-yl]acetonitrile
CID 10334473
2-(4-ethylcyclopent-2-en-1-yl)acetonitrile
CID 59796289
(3aS,7aS)-6-amino-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 66669324
2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetonitrile
CID 117169515
2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile
CID 84605092
(3aS,6aR,7aR)-2,2-dimethyl-3a,5,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carbaldehyde
CID 10398140
[(3aR,4S,5S,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
CID 11071047

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]acetonitrile?
The IUPAC name of 2-[(3aS,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]acetonitrile (CID 53465879) is 2-[(3aS,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]acetonitrile.
What is the SMILES notation for 2-[(3aS,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]acetonitrile?
The canonical SMILES for 2-[(3aS,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]acetonitrile is CC1(C)O[C@H]2C[C@H](CC#N)C=C(Br)[C@H]2O1.
What is the InChIKey of 2-[(3aS,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]acetonitrile?
The InChIKey is MQLBJMXPLABYLO-FKTZTGRPSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-11(2)14-9-6-7(3-4-13)5-8(12)10(9)15-11/h5,7,9-10H,3,6H2,1-2H3/t7-,9+,10-/m1/s1.
What are the key properties of 2-[(3aS,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]acetonitrile?
2-[(3aS,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]acetonitrile has a molecular weight of 272.14 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]acetonitrile is sourced from PubChem (CID 53465879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).