3-methyltetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene

C14H12 — CID 86129150

IUPAC3-methyltetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESCC1C2c3cccc4cccc(c34)C12
InChIInChI=1S/C14H12/c1-8-12-10-6-2-4-9-5-3-7-11(13(8)12)14(9)10/h2-8,12-13H,1H3
InChIKeyOTVNHVPGRNPJRQ-UHFFFAOYSA-N
MW180.25 g/mol
LogP3.67
Rot. Bonds

About 3-methyltetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene

3-methyltetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene (PubChem CID 86129150) has the molecular formula C14H12 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-methyltetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene.

Molecular Properties

Compound Name3-methyltetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene
PubChem CID86129150
Molecular FormulaC14H12
Molecular Weight180.25 g/mol
Exact Mass180.09
IUPAC Name3-methyltetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESCC1C2c3cccc4cccc(c34)C12
InChIInChI=1S/C14H12/c1-8-12-10-6-2-4-9-5-3-7-11(13(8)12)14(9)10/h2-8,12-13H,1H3
InChIKeyOTVNHVPGRNPJRQ-UHFFFAOYSA-N
XLogP3.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-methyltetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The IUPAC name of 3-methyltetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene (CID 86129150) is 3-methyltetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene.
What is the SMILES notation for 3-methyltetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The canonical SMILES for 3-methyltetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene is CC1C2c3cccc4cccc(c34)C12.
What is the InChIKey of 3-methyltetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The InChIKey is OTVNHVPGRNPJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12/c1-8-12-10-6-2-4-9-5-3-7-11(13(8)12)14(9)10/h2-8,12-13H,1H3.
What are the key properties of 3-methyltetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene?
3-methyltetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene has a molecular weight of 180.25 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyltetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene is sourced from PubChem (CID 86129150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).