2-bromo-4,8-dimethyl-1,2,3,5,6,7-hexahydro-s-indacene

C14H17Br — CID 175229717

IUPAC2-bromo-4,8-dimethyl-1,2,3,5,6,7-hexahydro-s-indacene
SMILESCc1c2c(c(C)c3c1CC(Br)C3)CCC2
InChIInChI=1S/C14H17Br/c1-8-11-4-3-5-12(11)9(2)14-7-10(15)6-13(8)14/h10H,3-7H2,1-2H3
InChIKeyUXZRTNZXVXEOIZ-UHFFFAOYSA-N
MW265.19 g/mol
LogP3.65
Rot. Bonds

About 2-bromo-4,8-dimethyl-1,2,3,5,6,7-hexahydro-s-indacene

2-bromo-4,8-dimethyl-1,2,3,5,6,7-hexahydro-s-indacene (PubChem CID 175229717) has the molecular formula C14H17Br and a molecular weight of 265.19 g/mol. Its IUPAC name is 2-bromo-4,8-dimethyl-1,2,3,5,6,7-hexahydro-s-indacene.

Molecular Properties

Compound Name2-bromo-4,8-dimethyl-1,2,3,5,6,7-hexahydro-s-indacene
PubChem CID175229717
Molecular FormulaC14H17Br
Molecular Weight265.19 g/mol
Exact Mass264.05
IUPAC Name2-bromo-4,8-dimethyl-1,2,3,5,6,7-hexahydro-s-indacene
SMILESCc1c2c(c(C)c3c1CC(Br)C3)CCC2
InChIInChI=1S/C14H17Br/c1-8-11-4-3-5-12(11)9(2)14-7-10(15)6-13(8)14/h10H,3-7H2,1-2H3
InChIKeyUXZRTNZXVXEOIZ-UHFFFAOYSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,8-dimethyl-1,2,3,5,6,7-hexahydro-s-indacene?
The IUPAC name of 2-bromo-4,8-dimethyl-1,2,3,5,6,7-hexahydro-s-indacene (CID 175229717) is 2-bromo-4,8-dimethyl-1,2,3,5,6,7-hexahydro-s-indacene.
What is the SMILES notation for 2-bromo-4,8-dimethyl-1,2,3,5,6,7-hexahydro-s-indacene?
The canonical SMILES for 2-bromo-4,8-dimethyl-1,2,3,5,6,7-hexahydro-s-indacene is Cc1c2c(c(C)c3c1CC(Br)C3)CCC2.
What is the InChIKey of 2-bromo-4,8-dimethyl-1,2,3,5,6,7-hexahydro-s-indacene?
The InChIKey is UXZRTNZXVXEOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br/c1-8-11-4-3-5-12(11)9(2)14-7-10(15)6-13(8)14/h10H,3-7H2,1-2H3.
What are the key properties of 2-bromo-4,8-dimethyl-1,2,3,5,6,7-hexahydro-s-indacene?
2-bromo-4,8-dimethyl-1,2,3,5,6,7-hexahydro-s-indacene has a molecular weight of 265.19 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,8-dimethyl-1,2,3,5,6,7-hexahydro-s-indacene is sourced from PubChem (CID 175229717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).