6-methoxy-4aH-benzo[7]annulene

C12H12O — CID 90917792

IUPAC6-methoxy-4aH-benzo[7]annulene
SMILESCOC1=CC2C=CC=CC2=CC=C1
InChIInChI=1S/C12H12O/c1-13-12-8-4-7-10-5-2-3-6-11(10)9-12/h2-9,11H,1H3
InChIKeyWAQZBKOACWRKQT-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.76
Rot. Bonds1

About 6-methoxy-4aH-benzo[7]annulene

6-methoxy-4aH-benzo[7]annulene (PubChem CID 90917792) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is 6-methoxy-4aH-benzo[7]annulene.

Molecular Properties

Compound Name6-methoxy-4aH-benzo[7]annulene
PubChem CID90917792
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name6-methoxy-4aH-benzo[7]annulene
SMILESCOC1=CC2C=CC=CC2=CC=C1
InChIInChI=1S/C12H12O/c1-13-12-8-4-7-10-5-2-3-6-11(10)9-12/h2-9,11H,1H3
InChIKeyWAQZBKOACWRKQT-UHFFFAOYSA-N
XLogP2.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4aH-benzo[7]annulene?
The IUPAC name of 6-methoxy-4aH-benzo[7]annulene (CID 90917792) is 6-methoxy-4aH-benzo[7]annulene.
What is the SMILES notation for 6-methoxy-4aH-benzo[7]annulene?
The canonical SMILES for 6-methoxy-4aH-benzo[7]annulene is COC1=CC2C=CC=CC2=CC=C1.
What is the InChIKey of 6-methoxy-4aH-benzo[7]annulene?
The InChIKey is WAQZBKOACWRKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O/c1-13-12-8-4-7-10-5-2-3-6-11(10)9-12/h2-9,11H,1H3.
What are the key properties of 6-methoxy-4aH-benzo[7]annulene?
6-methoxy-4aH-benzo[7]annulene has a molecular weight of 172.23 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4aH-benzo[7]annulene is sourced from PubChem (CID 90917792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).