5-bromo-7,7-dimethyl-2,3,5,6,8,9-hexahydro-1H-cyclohepta[f]indene

C16H21Br — CID 115483281

IUPAC5-bromo-7,7-dimethyl-2,3,5,6,8,9-hexahydro-1H-cyclohepta[f]indene
SMILESCC1(C)CCc2cc3c(cc2C(Br)C1)CCC3
InChIInChI=1S/C16H21Br/c1-16(2)7-6-13-8-11-4-3-5-12(11)9-14(13)15(17)10-16/h8-9,15H,3-7,10H2,1-2H3
InChIKeyVYAUCPOLLUSYFW-UHFFFAOYSA-N
MW293.25 g/mol
LogP4.97
Rot. Bonds

About 5-bromo-7,7-dimethyl-2,3,5,6,8,9-hexahydro-1H-cyclohepta[f]indene

5-bromo-7,7-dimethyl-2,3,5,6,8,9-hexahydro-1H-cyclohepta[f]indene (PubChem CID 115483281) has the molecular formula C16H21Br and a molecular weight of 293.25 g/mol. Its IUPAC name is 5-bromo-7,7-dimethyl-2,3,5,6,8,9-hexahydro-1H-cyclohepta[f]indene.

Molecular Properties

Compound Name5-bromo-7,7-dimethyl-2,3,5,6,8,9-hexahydro-1H-cyclohepta[f]indene
PubChem CID115483281
Molecular FormulaC16H21Br
Molecular Weight293.25 g/mol
Exact Mass292.08
IUPAC Name5-bromo-7,7-dimethyl-2,3,5,6,8,9-hexahydro-1H-cyclohepta[f]indene
SMILESCC1(C)CCc2cc3c(cc2C(Br)C1)CCC3
InChIInChI=1S/C16H21Br/c1-16(2)7-6-13-8-11-4-3-5-12(11)9-14(13)15(17)10-16/h8-9,15H,3-7,10H2,1-2H3
InChIKeyVYAUCPOLLUSYFW-UHFFFAOYSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-bromo-7,7-dimethyl-2,3,5,6,8,9-hexahydro-1H-cyclohepta[f]indene with MolForge

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Related Compounds

7,7-dimethyl-2,3,5,6,8,9-hexahydro-1H-cyclohepta[f]inden-5-ol
CID 113319284
5-bromo-2,3-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
CID 63515124
12-bromo-14,14-dimethyl-4,8-dioxatricyclo[9.5.0.03,9]hexadeca-1,3(9),10-triene
CID 63514604
5-bromo-3-butyl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
CID 55223661
2,3,7,7-tetramethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 115483250
(1R)-3,3-dimethyl-2,5,6,7-tetrahydro-1H-s-indacen-1-amine
CID 115483155
2,3-diethyl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 113319285
2-(2,3-dihydro-1H-inden-5-ylsulfinyl)-4,4-dimethylcyclohexan-1-amine
CID 64652400
N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-1-amine
CID 3058652
3-bromo-N,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 62934035
5-bromo-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
CID 79731863
3-fluoro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 62934544

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7,7-dimethyl-2,3,5,6,8,9-hexahydro-1H-cyclohepta[f]indene?
The IUPAC name of 5-bromo-7,7-dimethyl-2,3,5,6,8,9-hexahydro-1H-cyclohepta[f]indene (CID 115483281) is 5-bromo-7,7-dimethyl-2,3,5,6,8,9-hexahydro-1H-cyclohepta[f]indene.
What is the SMILES notation for 5-bromo-7,7-dimethyl-2,3,5,6,8,9-hexahydro-1H-cyclohepta[f]indene?
The canonical SMILES for 5-bromo-7,7-dimethyl-2,3,5,6,8,9-hexahydro-1H-cyclohepta[f]indene is CC1(C)CCc2cc3c(cc2C(Br)C1)CCC3.
What is the InChIKey of 5-bromo-7,7-dimethyl-2,3,5,6,8,9-hexahydro-1H-cyclohepta[f]indene?
The InChIKey is VYAUCPOLLUSYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br/c1-16(2)7-6-13-8-11-4-3-5-12(11)9-14(13)15(17)10-16/h8-9,15H,3-7,10H2,1-2H3.
What are the key properties of 5-bromo-7,7-dimethyl-2,3,5,6,8,9-hexahydro-1H-cyclohepta[f]indene?
5-bromo-7,7-dimethyl-2,3,5,6,8,9-hexahydro-1H-cyclohepta[f]indene has a molecular weight of 293.25 g/mol, XLogP of 4.97, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7,7-dimethyl-2,3,5,6,8,9-hexahydro-1H-cyclohepta[f]indene is sourced from PubChem (CID 115483281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).