6,7-di(propan-2-yl)-1,3-benzoxazole

C13H17NO — CID 90310296

IUPAC6,7-di(propan-2-yl)-1,3-benzoxazole
SMILESCC(C)c1ccc2ncoc2c1C(C)C
InChIInChI=1S/C13H17NO/c1-8(2)10-5-6-11-13(15-7-14-11)12(10)9(3)4/h5-9H,1-4H3
InChIKeyZMCHGARMPDQTQR-UHFFFAOYSA-N
MW203.28 g/mol
LogP4.07
Rot. Bonds2

About 6,7-di(propan-2-yl)-1,3-benzoxazole

6,7-di(propan-2-yl)-1,3-benzoxazole (PubChem CID 90310296) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 6,7-di(propan-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name6,7-di(propan-2-yl)-1,3-benzoxazole
PubChem CID90310296
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name6,7-di(propan-2-yl)-1,3-benzoxazole
SMILESCC(C)c1ccc2ncoc2c1C(C)C
InChIInChI=1S/C13H17NO/c1-8(2)10-5-6-11-13(15-7-14-11)12(10)9(3)4/h5-9H,1-4H3
InChIKeyZMCHGARMPDQTQR-UHFFFAOYSA-N
XLogP4.07
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-fluoro-7-propan-2-yl-1,3-benzoxazole
CID 178038832
7-chloro-6-methyl-1,3-benzoxazole
CID 161041002
6-propan-2-yl-1,3-benzoxazole
CID 21354846
7-[(E)-prop-1-enyl]-1,3-benzoxazole
CID 90277918
6-bromo-7-fluoro-1,3-benzoxazole
CID 122235305
furo[2,3-g][1,3]benzoxazole
CID 45120277
1-methyl-2,3,4-tri(propan-2-yl)benzene
CID 22369929
1-(1,3-benzoxazol-7-yl)butan-1-amine
CID 82403983
7-bromo-1,3-benzoxazole
CID 53408472
4,5-di(propan-2-yl)-1,2-benzothiazole
CID 118099941
[1,3]oxazolo[5,4-a]acridine
CID 176655511
ethane;2-methyl-7-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzothiazol-2-amine;7-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzoxazole
CID 167627604

Frequently Asked Questions

What is the IUPAC name of 6,7-di(propan-2-yl)-1,3-benzoxazole?
The IUPAC name of 6,7-di(propan-2-yl)-1,3-benzoxazole (CID 90310296) is 6,7-di(propan-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 6,7-di(propan-2-yl)-1,3-benzoxazole?
The canonical SMILES for 6,7-di(propan-2-yl)-1,3-benzoxazole is CC(C)c1ccc2ncoc2c1C(C)C.
What is the InChIKey of 6,7-di(propan-2-yl)-1,3-benzoxazole?
The InChIKey is ZMCHGARMPDQTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-8(2)10-5-6-11-13(15-7-14-11)12(10)9(3)4/h5-9H,1-4H3.
What are the key properties of 6,7-di(propan-2-yl)-1,3-benzoxazole?
6,7-di(propan-2-yl)-1,3-benzoxazole has a molecular weight of 203.28 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-di(propan-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 90310296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).