anisole

C7H8O — CID 7519

IUPACanisole
SMILESCOc1ccccc1
InChIInChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyRDOXTESZEPMUJZ-UHFFFAOYSA-N
MW108.14 g/mol
LogP1.70
Rot. Bonds1

About anisole

anisole (PubChem CID 7519) has the molecular formula C7H8O and a molecular weight of 108.14 g/mol. Its IUPAC name is anisole.

Molecular Properties

Compound Nameanisole
PubChem CID7519
Molecular FormulaC7H8O
Molecular Weight108.14 g/mol
Exact Mass108.06
IUPAC Nameanisole
SMILESCOc1ccccc1
InChIInChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyRDOXTESZEPMUJZ-UHFFFAOYSA-N
XLogP1.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Anethole
CID 637563
Estragole
CID 8815
4-Methoxyphenol
CID 9015
1,3,5-Trimethoxybenzene
CID 69301
Diphenyl Ether
CID 7583
Phenyl acetate
CID 31229
Veratrole
CID 7043
1-Phenoxy-2-propanol
CID 92839
4-Methylanisole
CID 7731
1,4-Dimethoxybenzene
CID 9016
3-Methoxytoluene
CID 7530
cis-Anethole
CID 1549040

Frequently Asked Questions

What is the IUPAC name of anisole?
The IUPAC name of anisole (CID 7519) is anisole.
What is the SMILES notation for anisole?
The canonical SMILES for anisole is COc1ccccc1.
What is the InChIKey of anisole?
The InChIKey is RDOXTESZEPMUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of anisole?
anisole has a molecular weight of 108.14 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for anisole is sourced from PubChem (CID 7519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).