1,5-dimethyl-8H-benzo[7]annulene

C13H14 — CID 142219384

IUPAC1,5-dimethyl-8H-benzo[7]annulene
SMILESCC1=c2cccc(C)c2=CCC=C1
InChIInChI=1S/C13H14/c1-10-6-3-4-8-12-11(2)7-5-9-13(10)12/h3,5-9H,4H2,1-2H3
InChIKeyRCPWLAHABGRSKL-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.91
Rot. Bonds

About 1,5-dimethyl-8H-benzo[7]annulene

1,5-dimethyl-8H-benzo[7]annulene (PubChem CID 142219384) has the molecular formula C13H14 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1,5-dimethyl-8H-benzo[7]annulene.

Molecular Properties

Compound Name1,5-dimethyl-8H-benzo[7]annulene
PubChem CID142219384
Molecular FormulaC13H14
Molecular Weight170.25 g/mol
Exact Mass170.11
IUPAC Name1,5-dimethyl-8H-benzo[7]annulene
SMILESCC1=c2cccc(C)c2=CCC=C1
InChIInChI=1S/C13H14/c1-10-6-3-4-8-12-11(2)7-5-9-13(10)12/h3,5-9H,4H2,1-2H3
InChIKeyRCPWLAHABGRSKL-UHFFFAOYSA-N
XLogP1.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-8H-benzo[7]annulene?
The IUPAC name of 1,5-dimethyl-8H-benzo[7]annulene (CID 142219384) is 1,5-dimethyl-8H-benzo[7]annulene.
What is the SMILES notation for 1,5-dimethyl-8H-benzo[7]annulene?
The canonical SMILES for 1,5-dimethyl-8H-benzo[7]annulene is CC1=c2cccc(C)c2=CCC=C1.
What is the InChIKey of 1,5-dimethyl-8H-benzo[7]annulene?
The InChIKey is RCPWLAHABGRSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14/c1-10-6-3-4-8-12-11(2)7-5-9-13(10)12/h3,5-9H,4H2,1-2H3.
What are the key properties of 1,5-dimethyl-8H-benzo[7]annulene?
1,5-dimethyl-8H-benzo[7]annulene has a molecular weight of 170.25 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-8H-benzo[7]annulene is sourced from PubChem (CID 142219384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).