1,4-dibromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C11H13Br2N — CID 62736180

IUPAC1,4-dibromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESNC1CCCCc2c(Br)ccc(Br)c21
InChIInChI=1S/C11H13Br2N/c12-8-5-6-9(13)11-7(8)3-1-2-4-10(11)14/h5-6,10H,1-4,14H2
InChIKeyPRNUSLVPDQJCNB-UHFFFAOYSA-N
MW319.04 g/mol
LogP3.94
Rot. Bonds

About 1,4-dibromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

1,4-dibromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 62736180) has the molecular formula C11H13Br2N and a molecular weight of 319.04 g/mol. Its IUPAC name is 1,4-dibromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name1,4-dibromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID62736180
Molecular FormulaC11H13Br2N
Molecular Weight319.04 g/mol
Exact Mass316.94
IUPAC Name1,4-dibromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESNC1CCCCc2c(Br)ccc(Br)c21
InChIInChI=1S/C11H13Br2N/c12-8-5-6-9(13)11-7(8)3-1-2-4-10(11)14/h5-6,10H,1-4,14H2
InChIKeyPRNUSLVPDQJCNB-UHFFFAOYSA-N
XLogP3.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.04
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of 1,4-dibromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 62736180) is 1,4-dibromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for 1,4-dibromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for 1,4-dibromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is NC1CCCCc2c(Br)ccc(Br)c21.
What is the InChIKey of 1,4-dibromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is PRNUSLVPDQJCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2N/c12-8-5-6-9(13)11-7(8)3-1-2-4-10(11)14/h5-6,10H,1-4,14H2.
What are the key properties of 1,4-dibromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
1,4-dibromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 319.04 g/mol, XLogP of 3.94, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 62736180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).