5-bromo-2,3-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene

C15H21BrO2 — CID 63515124

IUPAC5-bromo-2,3-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
SMILESCOc1cc2c(cc1OC)C(Br)CC(C)(C)CC2
InChIInChI=1S/C15H21BrO2/c1-15(2)6-5-10-7-13(17-3)14(18-4)8-11(10)12(16)9-15/h7-8,12H,5-6,9H2,1-4H3
InChIKeyLKJZIDSJNAYZIF-UHFFFAOYSA-N
MW313.24 g/mol
LogP4.50
Rot. Bonds2

About 5-bromo-2,3-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene

5-bromo-2,3-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene (PubChem CID 63515124) has the molecular formula C15H21BrO2 and a molecular weight of 313.24 g/mol. Its IUPAC name is 5-bromo-2,3-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene.

Molecular Properties

Compound Name5-bromo-2,3-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
PubChem CID63515124
Molecular FormulaC15H21BrO2
Molecular Weight313.24 g/mol
Exact Mass312.07
IUPAC Name5-bromo-2,3-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
SMILESCOc1cc2c(cc1OC)C(Br)CC(C)(C)CC2
InChIInChI=1S/C15H21BrO2/c1-15(2)6-5-10-7-13(17-3)14(18-4)8-11(10)12(16)9-15/h7-8,12H,5-6,9H2,1-4H3
InChIKeyLKJZIDSJNAYZIF-UHFFFAOYSA-N
XLogP4.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-7,7-dimethyl-2,3,5,6,8,9-hexahydro-1H-cyclohepta[f]indene
CID 115483281
5-bromo-1-methoxy-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
CID 63513368
6,7-dimethoxyspiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-amine
CID 82277958
1-chloro-5,6-dimethoxy-2,3-dihydro-1H-indene
CID 82024117
1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 116995533
2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
CID 62934537
1,2,3-trimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 62934715
2,3,7,7-tetramethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 115483250
(1R,2R)-2-fluoro-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 102581566
(8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 133126652
[(1R)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl]hydrazine
CID 124633928
1-bromo-5,6-dimethoxy-3-methyl-2,3-dihydro-1H-indene
CID 63821934

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene?
The IUPAC name of 5-bromo-2,3-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene (CID 63515124) is 5-bromo-2,3-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene.
What is the SMILES notation for 5-bromo-2,3-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene?
The canonical SMILES for 5-bromo-2,3-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene is COc1cc2c(cc1OC)C(Br)CC(C)(C)CC2.
What is the InChIKey of 5-bromo-2,3-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene?
The InChIKey is LKJZIDSJNAYZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-15(2)6-5-10-7-13(17-3)14(18-4)8-11(10)12(16)9-15/h7-8,12H,5-6,9H2,1-4H3.
What are the key properties of 5-bromo-2,3-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene?
5-bromo-2,3-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene has a molecular weight of 313.24 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene is sourced from PubChem (CID 63515124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).