2-propan-2-yl-4,5-dihydro-1,3-benzoxazole

C10H13NO — CID 142442825

IUPAC2-propan-2-yl-4,5-dihydro-1,3-benzoxazole
SMILESCC(C)c1nc2c(o1)C=CCC2
InChIInChI=1S/C10H13NO/c1-7(2)10-11-8-5-3-4-6-9(8)12-10/h4,6-7H,3,5H2,1-2H3
InChIKeyCRJCTRWTKDIAQZ-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.76
Rot. Bonds1

About 2-propan-2-yl-4,5-dihydro-1,3-benzoxazole

2-propan-2-yl-4,5-dihydro-1,3-benzoxazole (PubChem CID 142442825) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-propan-2-yl-4,5-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-propan-2-yl-4,5-dihydro-1,3-benzoxazole
PubChem CID142442825
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name2-propan-2-yl-4,5-dihydro-1,3-benzoxazole
SMILESCC(C)c1nc2c(o1)C=CCC2
InChIInChI=1S/C10H13NO/c1-7(2)10-11-8-5-3-4-6-9(8)12-10/h4,6-7H,3,5H2,1-2H3
InChIKeyCRJCTRWTKDIAQZ-UHFFFAOYSA-N
XLogP2.76
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(5-Fluoro-6-methylhepta-2,4,6-trien-3-yl)-2,4-dimethyl-1,3-oxazole
CID 91492923
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-Ethyl-2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-5-methyl-1,3-oxazole
CID 142936356
2-(4-fluorocyclohepta-1,3,6-trien-1-yl)-5-methyl-4-[(2E)-penta-2,4-dien-2-yl]-1,3-oxazole
CID 144879705
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
4,5-Dihydro-1,3-benzoxazole
CID 17861785
2,5,6-Trimethyl-4,7-dimethylidene-1,3-benzoxazole
CID 58975922
2-prop-1-en-2-yl-6H-1,3-benzoxazol-7-one
CID 67873136
2,4,4,5,5-Pentamethyl-1,3-benzoxazole
CID 69667197

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4,5-dihydro-1,3-benzoxazole?
The IUPAC name of 2-propan-2-yl-4,5-dihydro-1,3-benzoxazole (CID 142442825) is 2-propan-2-yl-4,5-dihydro-1,3-benzoxazole.
What is the SMILES notation for 2-propan-2-yl-4,5-dihydro-1,3-benzoxazole?
The canonical SMILES for 2-propan-2-yl-4,5-dihydro-1,3-benzoxazole is CC(C)c1nc2c(o1)C=CCC2.
What is the InChIKey of 2-propan-2-yl-4,5-dihydro-1,3-benzoxazole?
The InChIKey is CRJCTRWTKDIAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-7(2)10-11-8-5-3-4-6-9(8)12-10/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 2-propan-2-yl-4,5-dihydro-1,3-benzoxazole?
2-propan-2-yl-4,5-dihydro-1,3-benzoxazole has a molecular weight of 163.22 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4,5-dihydro-1,3-benzoxazole is sourced from PubChem (CID 142442825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).