1,4,5-tribromo-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C12H13Br3 — CID 81471013

IUPAC1,4,5-tribromo-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCc1cc(Br)c2c(c1Br)C(Br)CCCC2
InChIInChI=1S/C12H13Br3/c1-7-6-10(14)8-4-2-3-5-9(13)11(8)12(7)15/h6,9H,2-5H2,1H3
InChIKeyANRLXQHNTMBKAP-UHFFFAOYSA-N
MW396.95 g/mol
LogP5.68
Rot. Bonds

About 1,4,5-tribromo-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene

1,4,5-tribromo-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 81471013) has the molecular formula C12H13Br3 and a molecular weight of 396.95 g/mol. Its IUPAC name is 1,4,5-tribromo-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name1,4,5-tribromo-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID81471013
Molecular FormulaC12H13Br3
Molecular Weight396.95 g/mol
Exact Mass393.86
IUPAC Name1,4,5-tribromo-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCc1cc(Br)c2c(c1Br)C(Br)CCCC2
InChIInChI=1S/C12H13Br3/c1-7-6-10(14)8-4-2-3-5-9(13)11(8)12(7)15/h6,9H,2-5H2,1H3
InChIKeyANRLXQHNTMBKAP-UHFFFAOYSA-N
XLogP5.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.95
LogP ≤ 55.68
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 1,4,5-tribromo-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 1,4,5-tribromo-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 81471013) is 1,4,5-tribromo-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 1,4,5-tribromo-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 1,4,5-tribromo-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene is Cc1cc(Br)c2c(c1Br)C(Br)CCCC2.
What is the InChIKey of 1,4,5-tribromo-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is ANRLXQHNTMBKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br3/c1-7-6-10(14)8-4-2-3-5-9(13)11(8)12(7)15/h6,9H,2-5H2,1H3.
What are the key properties of 1,4,5-tribromo-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
1,4,5-tribromo-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 396.95 g/mol, XLogP of 5.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-tribromo-3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 81471013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).