4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C11H14BrN — CID 130067141

IUPAC4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESNC1CCCCc2cccc(Br)c21
InChIInChI=1S/C11H14BrN/c12-9-6-3-5-8-4-1-2-7-10(13)11(8)9/h3,5-6,10H,1-2,4,7,13H2
InChIKeyKZIBNHQCGSJWGQ-UHFFFAOYSA-N
MW240.14 g/mol
LogP3.18
Rot. Bonds

About 4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 130067141) has the molecular formula C11H14BrN and a molecular weight of 240.14 g/mol. Its IUPAC name is 4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID130067141
Molecular FormulaC11H14BrN
Molecular Weight240.14 g/mol
Exact Mass239.03
IUPAC Name4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESNC1CCCCc2cccc(Br)c21
InChIInChI=1S/C11H14BrN/c12-9-6-3-5-8-4-1-2-7-10(13)11(8)9/h3,5-6,10H,1-2,4,7,13H2
InChIKeyKZIBNHQCGSJWGQ-UHFFFAOYSA-N
XLogP3.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.14
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of 4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 130067141) is 4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for 4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for 4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is NC1CCCCc2cccc(Br)c21.
What is the InChIKey of 4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is KZIBNHQCGSJWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN/c12-9-6-3-5-8-4-1-2-7-10(13)11(8)9/h3,5-6,10H,1-2,4,7,13H2.
What are the key properties of 4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 240.14 g/mol, XLogP of 3.18, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 130067141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).