2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;ethane

C22H30N2O2 — CID 143414521

IUPAC2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;ethane
SMILESCC.CC.Cc1ccc2nc(C)oc2c1.Cc1ccc2oc(C)nc2c1
InChIInChI=1S/2C9H9NO.2C2H6/c1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;2*1-2/h2*3-5H,1-2H3;2*1-2H3
InChIKeyBKULUYDNIIMYRK-UHFFFAOYSA-N
MW354.49 g/mol
LogP6.94
Rot. Bonds

About 2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;ethane

2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;ethane (PubChem CID 143414521) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;ethane.

Molecular Properties

Compound Name2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;ethane
PubChem CID143414521
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;ethane
SMILESCC.CC.Cc1ccc2nc(C)oc2c1.Cc1ccc2oc(C)nc2c1
InChIInChI=1S/2C9H9NO.2C2H6/c1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;2*1-2/h2*3-5H,1-2H3;2*1-2H3
InChIKeyBKULUYDNIIMYRK-UHFFFAOYSA-N
XLogP6.94
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dimethyl-[1]benzofuro[2,3-f][1,3]benzoxazole
CID 20610489
lithium;bis(carbon dioxide);2,5-dimethyl-1,3-benzoxazole;2-methyl-1,3-benzoxazole;hydroxide;hydrate
CID 159145019
2,5-dimethyl-1,3-benzoxazole;1,2,5-trimethylbenzimidazole
CID 91410269
2,5-dimethyl-1,3-benzoxazole;ethane;1-ethyl-4-propan-2-ylbenzene
CID 170641256
6-iodo-2-methyl-1,3-benzoxazole
CID 119084609
2-methyl-1,3-benzoxazol-5-ol
CID 10888073
5-chloro-2-methyl-1,3-benzoxazole
CID 29510
6-methyl-1,3-benzoxazol-2-amine
CID 45079000
2-methyl-1,3-benzoxazole-5-thiol
CID 83529189
2-chloro-6-methyl-1,3-benzoxazole
CID 10678666
ethane;5-methoxy-2-methyl-1,3-benzoxazole
CID 176938802
ethane;5-methoxy-2-methyl-1,3-benzoxazole
CID 145041643

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;ethane?
The IUPAC name of 2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;ethane (CID 143414521) is 2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;ethane.
What is the SMILES notation for 2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;ethane?
The canonical SMILES for 2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;ethane is CC.CC.Cc1ccc2nc(C)oc2c1.Cc1ccc2oc(C)nc2c1.
What is the InChIKey of 2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;ethane?
The InChIKey is BKULUYDNIIMYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H9NO.2C2H6/c1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;2*1-2/h2*3-5H,1-2H3;2*1-2H3.
What are the key properties of 2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;ethane?
2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;ethane has a molecular weight of 354.49 g/mol, XLogP of 6.94, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;ethane is sourced from PubChem (CID 143414521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).