2,5-dimethyl-3a,7a-dihydro-1,3-benzoxazole

C9H11NO — CID 59710071

IUPAC2,5-dimethyl-3a,7a-dihydro-1,3-benzoxazole
SMILESCC1=CC2N=C(C)OC2C=C1
InChIInChI=1S/C9H11NO/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5,8-9H,1-2H3
InChIKeyVDCNONALQZAIQJ-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.69
Rot. Bonds

About 2,5-dimethyl-3a,7a-dihydro-1,3-benzoxazole

2,5-dimethyl-3a,7a-dihydro-1,3-benzoxazole (PubChem CID 59710071) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 2,5-dimethyl-3a,7a-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name2,5-dimethyl-3a,7a-dihydro-1,3-benzoxazole
PubChem CID59710071
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name2,5-dimethyl-3a,7a-dihydro-1,3-benzoxazole
SMILESCC1=CC2N=C(C)OC2C=C1
InChIInChI=1S/C9H11NO/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5,8-9H,1-2H3
InChIKeyVDCNONALQZAIQJ-UHFFFAOYSA-N
XLogP1.69
TPSA21.59 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 ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-Tert-butyl-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazole
CID 176600861
2-Methyl-3a,7a-dihydro-1,3-benzoxazole
CID 20613405
2-[(1E)-3,4-dimethylpenta-1,3-dienyl]-4,5-dimethyl-4,5-dihydro-1,3-oxazole
CID 22952184
2,3,5a,9a-Tetrahydro-1,5-benzoxazepine
CID 57061573
2-Propan-2-yl-3a,7a-dihydro-1,3-benzoxazole
CID 57865884
5-Chloro-2-ethyl-3a,7a-dihydro-1,3-benzoxazole
CID 58955321
7a-iodo-2-methyl-3aH-1,3-benzoxazole
CID 70947847
2-Methyl-3a,7a-dihydro-1,3-benzoxazol-6-ol
CID 89152973
2,7-Dimethyl-3a,7a-dihydro-1,3-benzoxazole
CID 89495211
4,5-Dimethyl-3a,7a-dihydro-1,3-benzoxazole
CID 89495219
2,6-Dimethyl-3a,7a-dihydro-1,3-benzoxazole
CID 89495231
2,5,6-Trimethyl-3a,7a-dihydro-1,3-benzoxazole
CID 90084916

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3a,7a-dihydro-1,3-benzoxazole?
The IUPAC name of 2,5-dimethyl-3a,7a-dihydro-1,3-benzoxazole (CID 59710071) is 2,5-dimethyl-3a,7a-dihydro-1,3-benzoxazole.
What is the SMILES notation for 2,5-dimethyl-3a,7a-dihydro-1,3-benzoxazole?
The canonical SMILES for 2,5-dimethyl-3a,7a-dihydro-1,3-benzoxazole is CC1=CC2N=C(C)OC2C=C1.
What is the InChIKey of 2,5-dimethyl-3a,7a-dihydro-1,3-benzoxazole?
The InChIKey is VDCNONALQZAIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5,8-9H,1-2H3.
What are the key properties of 2,5-dimethyl-3a,7a-dihydro-1,3-benzoxazole?
2,5-dimethyl-3a,7a-dihydro-1,3-benzoxazole has a molecular weight of 149.19 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3a,7a-dihydro-1,3-benzoxazole is sourced from PubChem (CID 59710071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).