(5S,6R)-6-amino-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

C11H14BrNO — CID 51600913

IUPAC(5S,6R)-6-amino-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
SMILESN[C@@H]1CCCc2cccc(Br)c2[C@@H]1O
InChIInChI=1S/C11H14BrNO/c12-8-5-1-3-7-4-2-6-9(13)11(14)10(7)8/h1,3,5,9,11,14H,2,4,6,13H2/t9-,11-/m1/s1
InChIKeyOXJVAHMZTUKYNS-MWLCHTKSSA-N
MW256.14 g/mol
LogP2.15
Rot. Bonds

About (5S,6R)-6-amino-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

(5S,6R)-6-amino-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (PubChem CID 51600913) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is (5S,6R)-6-amino-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol.

Molecular Properties

Compound Name(5S,6R)-6-amino-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
PubChem CID51600913
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name(5S,6R)-6-amino-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
SMILESN[C@@H]1CCCc2cccc(Br)c2[C@@H]1O
InChIInChI=1S/C11H14BrNO/c12-8-5-1-3-7-4-2-6-9(13)11(14)10(7)8/h1,3,5,9,11,14H,2,4,6,13H2/t9-,11-/m1/s1
InChIKeyOXJVAHMZTUKYNS-MWLCHTKSSA-N
XLogP2.15
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-amino-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The IUPAC name of (5S,6R)-6-amino-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (CID 51600913) is (5S,6R)-6-amino-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol.
What is the SMILES notation for (5S,6R)-6-amino-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The canonical SMILES for (5S,6R)-6-amino-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol is N[C@@H]1CCCc2cccc(Br)c2[C@@H]1O.
What is the InChIKey of (5S,6R)-6-amino-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The InChIKey is OXJVAHMZTUKYNS-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H14BrNO/c12-8-5-1-3-7-4-2-6-9(13)11(14)10(7)8/h1,3,5,9,11,14H,2,4,6,13H2/t9-,11-/m1/s1.
What are the key properties of (5S,6R)-6-amino-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
(5S,6R)-6-amino-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol has a molecular weight of 256.14 g/mol, XLogP of 2.15, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-amino-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol is sourced from PubChem (CID 51600913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).