4-iodo-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol

C12H15IO — CID 70563119

IUPAC4-iodo-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
SMILESCc1cc2c(c(I)c1O)CCCCC2
InChIInChI=1S/C12H15IO/c1-8-7-9-5-3-2-4-6-10(9)11(13)12(8)14/h7,14H,2-6H2,1H3
InChIKeyROAFCFKAWPBUPR-UHFFFAOYSA-N
MW302.16 g/mol
LogP3.57
Rot. Bonds

About 4-iodo-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol

4-iodo-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol (PubChem CID 70563119) has the molecular formula C12H15IO and a molecular weight of 302.16 g/mol. Its IUPAC name is 4-iodo-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol.

Molecular Properties

Compound Name4-iodo-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
PubChem CID70563119
Molecular FormulaC12H15IO
Molecular Weight302.16 g/mol
Exact Mass302.02
IUPAC Name4-iodo-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
SMILESCc1cc2c(c(I)c1O)CCCCC2
InChIInChI=1S/C12H15IO/c1-8-7-9-5-3-2-4-6-10(9)11(13)12(8)14/h7,14H,2-6H2,1H3
InChIKeyROAFCFKAWPBUPR-UHFFFAOYSA-N
XLogP3.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The IUPAC name of 4-iodo-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol (CID 70563119) is 4-iodo-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol.
What is the SMILES notation for 4-iodo-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The canonical SMILES for 4-iodo-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol is Cc1cc2c(c(I)c1O)CCCCC2.
What is the InChIKey of 4-iodo-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The InChIKey is ROAFCFKAWPBUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO/c1-8-7-9-5-3-2-4-6-10(9)11(13)12(8)14/h7,14H,2-6H2,1H3.
What are the key properties of 4-iodo-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
4-iodo-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol has a molecular weight of 302.16 g/mol, XLogP of 3.57, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol is sourced from PubChem (CID 70563119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).