2,5,6-trimethyl-4,7-dimethylidene-1,3-benzoxazole

C12H13NO — CID 58975922

IUPAC2,5,6-trimethyl-4,7-dimethylidene-1,3-benzoxazole
SMILESC=c1c(C)c(C)c(=C)c2oc(C)nc12
InChIInChI=1S/C12H13NO/c1-6-7(2)9(4)12-11(8(6)3)13-10(5)14-12/h3-4H2,1-2,5H3
InChIKeyLTQQBLGUTRBXQM-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.57
Rot. Bonds

About 2,5,6-trimethyl-4,7-dimethylidene-1,3-benzoxazole

2,5,6-trimethyl-4,7-dimethylidene-1,3-benzoxazole (PubChem CID 58975922) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 2,5,6-trimethyl-4,7-dimethylidene-1,3-benzoxazole.

Molecular Properties

Compound Name2,5,6-trimethyl-4,7-dimethylidene-1,3-benzoxazole
PubChem CID58975922
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name2,5,6-trimethyl-4,7-dimethylidene-1,3-benzoxazole
SMILESC=c1c(C)c(C)c(=C)c2oc(C)nc12
InChIInChI=1S/C12H13NO/c1-6-7(2)9(4)12-11(8(6)3)13-10(5)14-12/h3-4H2,1-2,5H3
InChIKeyLTQQBLGUTRBXQM-UHFFFAOYSA-N
XLogP1.57
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5,6-trimethyl-4,7-dimethylidene-1,3-benzoxazole?
The IUPAC name of 2,5,6-trimethyl-4,7-dimethylidene-1,3-benzoxazole (CID 58975922) is 2,5,6-trimethyl-4,7-dimethylidene-1,3-benzoxazole.
What is the SMILES notation for 2,5,6-trimethyl-4,7-dimethylidene-1,3-benzoxazole?
The canonical SMILES for 2,5,6-trimethyl-4,7-dimethylidene-1,3-benzoxazole is C=c1c(C)c(C)c(=C)c2oc(C)nc12.
What is the InChIKey of 2,5,6-trimethyl-4,7-dimethylidene-1,3-benzoxazole?
The InChIKey is LTQQBLGUTRBXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-6-7(2)9(4)12-11(8(6)3)13-10(5)14-12/h3-4H2,1-2,5H3.
What are the key properties of 2,5,6-trimethyl-4,7-dimethylidene-1,3-benzoxazole?
2,5,6-trimethyl-4,7-dimethylidene-1,3-benzoxazole has a molecular weight of 187.24 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trimethyl-4,7-dimethylidene-1,3-benzoxazole is sourced from PubChem (CID 58975922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).