1-deuterio-2-methoxy-4-methylbenzene

C8H10O — CID 59977107

IUPAC1-deuterio-2-methoxy-4-methylbenzene
SMILES[2H]c1ccc(C)cc1OC
InChIInChI=1S/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3/i5D
InChIKeyOSIGJGFTADMDOB-UICOGKGYSA-N
MW123.17 g/mol
LogP2.00
Rot. Bonds1

About 1-deuterio-2-methoxy-4-methylbenzene

1-deuterio-2-methoxy-4-methylbenzene (PubChem CID 59977107) has the molecular formula C8H10O and a molecular weight of 123.17 g/mol. Its IUPAC name is 1-deuterio-2-methoxy-4-methylbenzene.

Molecular Properties

Compound Name1-deuterio-2-methoxy-4-methylbenzene
PubChem CID59977107
Molecular FormulaC8H10O
Molecular Weight123.17 g/mol
Exact Mass123.08
IUPAC Name1-deuterio-2-methoxy-4-methylbenzene
SMILES[2H]c1ccc(C)cc1OC
InChIInChI=1S/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3/i5D
InChIKeyOSIGJGFTADMDOB-UICOGKGYSA-N
XLogP2.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.17
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-deuterio-2-methoxy-4-methylbenzene?
The IUPAC name of 1-deuterio-2-methoxy-4-methylbenzene (CID 59977107) is 1-deuterio-2-methoxy-4-methylbenzene.
What is the SMILES notation for 1-deuterio-2-methoxy-4-methylbenzene?
The canonical SMILES for 1-deuterio-2-methoxy-4-methylbenzene is [2H]c1ccc(C)cc1OC.
What is the InChIKey of 1-deuterio-2-methoxy-4-methylbenzene?
The InChIKey is OSIGJGFTADMDOB-UICOGKGYSA-N. The full InChI is InChI=1S/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3/i5D.
What are the key properties of 1-deuterio-2-methoxy-4-methylbenzene?
1-deuterio-2-methoxy-4-methylbenzene has a molecular weight of 123.17 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-2-methoxy-4-methylbenzene is sourced from PubChem (CID 59977107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).