1-[(1S,3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone

C13H19BrO — CID 59456514

IUPAC1-[(1S,3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C
InChIInChI=1S/C13H19BrO/c1-9(15)11-5-6-12-10(8-14)4-3-7-13(11,12)2/h8,11-12H,3-7H2,1-2H3/b10-8+/t11-,12+,13-/m1/s1
InChIKeyXLWSCKVAZOXTHE-JDDPIIRNSA-N
MW271.20 g/mol
LogP4.07
Rot. Bonds1

About 1-[(1S,3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone

1-[(1S,3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone (PubChem CID 59456514) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-[(1S,3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone
PubChem CID59456514
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name1-[(1S,3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C
InChIInChI=1S/C13H19BrO/c1-9(15)11-5-6-12-10(8-14)4-3-7-13(11,12)2/h8,11-12H,3-7H2,1-2H3/b10-8+/t11-,12+,13-/m1/s1
InChIKeyXLWSCKVAZOXTHE-JDDPIIRNSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(1S,3aR,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone
CID 67493624
1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone
CID 87646473
1-[(1S,3aR,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone
CID 6439731
(4R)-4-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanal
CID 54226923
1-[(6Z)-6-(bromomethylidene)-2,2-dimethylcyclononyl]ethanone;ethane
CID 143477692
1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone
CID 11091264
(1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
CID 140980902
7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
CID 18944466
(1R,3aR,4Z,7aR)-4-(bromomethylidene)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 177463192
(6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 90787147
(5E)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one
CID 143183595
(6R)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 91126764

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone?
The IUPAC name of 1-[(1S,3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone (CID 59456514) is 1-[(1S,3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone?
The canonical SMILES for 1-[(1S,3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone is CC(=O)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C.
What is the InChIKey of 1-[(1S,3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone?
The InChIKey is XLWSCKVAZOXTHE-JDDPIIRNSA-N. The full InChI is InChI=1S/C13H19BrO/c1-9(15)11-5-6-12-10(8-14)4-3-7-13(11,12)2/h8,11-12H,3-7H2,1-2H3/b10-8+/t11-,12+,13-/m1/s1.
What are the key properties of 1-[(1S,3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone?
1-[(1S,3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone has a molecular weight of 271.20 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone is sourced from PubChem (CID 59456514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).