2,4-dimethyl-4,5-dihydro-1,3-benzoxazole

C9H11NO — CID 144868473

IUPAC2,4-dimethyl-4,5-dihydro-1,3-benzoxazole
SMILESCc1nc2c(o1)C=CCC2C
InChIInChI=1S/C9H11NO/c1-6-4-3-5-8-9(6)10-7(2)11-8/h3,5-6H,4H2,1-2H3
InChIKeyXBTREVXNYDLWSE-UHFFFAOYSA-N
MW149.19 g/mol
LogP2.50
Rot. Bonds

About 2,4-dimethyl-4,5-dihydro-1,3-benzoxazole

2,4-dimethyl-4,5-dihydro-1,3-benzoxazole (PubChem CID 144868473) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 2,4-dimethyl-4,5-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name2,4-dimethyl-4,5-dihydro-1,3-benzoxazole
PubChem CID144868473
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name2,4-dimethyl-4,5-dihydro-1,3-benzoxazole
SMILESCc1nc2c(o1)C=CCC2C
InChIInChI=1S/C9H11NO/c1-6-4-3-5-8-9(6)10-7(2)11-8/h3,5-6H,4H2,1-2H3
InChIKeyXBTREVXNYDLWSE-UHFFFAOYSA-N
XLogP2.50
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-Ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-7-methyl-5-(trifluoromethyl)-8,9-dihydrocycloocta[d][1,3]oxazole
CID 123637538
4-Cyclohexyl-5-(5-fluoro-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2-methyl-1,3-oxazole
CID 142195630
4-(4-fluorocyclohexa-2,4-dien-1-yl)-5-[(E)-2-(4-fluorophenyl)ethenyl]-2-methyl-1,3-oxazole
CID 163855604
6-Fluoro-2-methoxy-5-methyl-4,5-dihydro-1,3-benzoxazole
CID 163936869
2,4-Dicyclopropyl-5-ethenyl-1,3-oxazole
CID 121218330
5-[(E)-2-(4-tert-butylcyclohexen-1-yl)ethenyl]-2,4-dicyclopropyl-1,3-oxazole
CID 178339217
2,4-dimethyl-5-[(E)-2-phenylethenyl]-1,3-oxazole
CID 46894292
2,5,6-Trimethyl-4,7-dimethylidene-1,3-benzoxazole
CID 58975922
4,4,5,5-Tetramethyl-1,3-benzoxazole
CID 69666691
2,4,4,5,5-Pentamethyl-1,3-benzoxazole
CID 69667197
2-methyl-4H-1,3-benzoxazol-5-one
CID 70067561
2-Methyl-4,5-dihydro-1,3-benzoxazole-6-thiol
CID 88944833

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-4,5-dihydro-1,3-benzoxazole?
The IUPAC name of 2,4-dimethyl-4,5-dihydro-1,3-benzoxazole (CID 144868473) is 2,4-dimethyl-4,5-dihydro-1,3-benzoxazole.
What is the SMILES notation for 2,4-dimethyl-4,5-dihydro-1,3-benzoxazole?
The canonical SMILES for 2,4-dimethyl-4,5-dihydro-1,3-benzoxazole is Cc1nc2c(o1)C=CCC2C.
What is the InChIKey of 2,4-dimethyl-4,5-dihydro-1,3-benzoxazole?
The InChIKey is XBTREVXNYDLWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-6-4-3-5-8-9(6)10-7(2)11-8/h3,5-6H,4H2,1-2H3.
What are the key properties of 2,4-dimethyl-4,5-dihydro-1,3-benzoxazole?
2,4-dimethyl-4,5-dihydro-1,3-benzoxazole has a molecular weight of 149.19 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-4,5-dihydro-1,3-benzoxazole is sourced from PubChem (CID 144868473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).