2-bromo-4-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol

C12H15BrO2 — CID 84712986

IUPAC2-bromo-4-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
SMILESOCc1c(O)c(Br)cc2c1CCCCC2
InChIInChI=1S/C12H15BrO2/c13-11-6-8-4-2-1-3-5-9(8)10(7-14)12(11)15/h6,14-15H,1-5,7H2
InChIKeyNMVMXAXKUXDHSA-UHFFFAOYSA-N
MW271.15 g/mol
LogP2.92
Rot. Bonds1

About 2-bromo-4-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol

2-bromo-4-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol (PubChem CID 84712986) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 2-bromo-4-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol.

Molecular Properties

Compound Name2-bromo-4-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
PubChem CID84712986
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name2-bromo-4-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
SMILESOCc1c(O)c(Br)cc2c1CCCCC2
InChIInChI=1S/C12H15BrO2/c13-11-6-8-4-2-1-3-5-9(8)10(7-14)12(11)15/h6,14-15H,1-5,7H2
InChIKeyNMVMXAXKUXDHSA-UHFFFAOYSA-N
XLogP2.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-bromo-4-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The IUPAC name of 2-bromo-4-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol (CID 84712986) is 2-bromo-4-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol.
What is the SMILES notation for 2-bromo-4-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The canonical SMILES for 2-bromo-4-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol is OCc1c(O)c(Br)cc2c1CCCCC2.
What is the InChIKey of 2-bromo-4-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The InChIKey is NMVMXAXKUXDHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c13-11-6-8-4-2-1-3-5-9(8)10(7-14)12(11)15/h6,14-15H,1-5,7H2.
What are the key properties of 2-bromo-4-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
2-bromo-4-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol has a molecular weight of 271.15 g/mol, XLogP of 2.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol is sourced from PubChem (CID 84712986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).