2-butan-2-yl-6,7-dihydro-1,3-benzoxazole

C11H15NO — CID 154656848

IUPAC2-butan-2-yl-6,7-dihydro-1,3-benzoxazole
SMILESCCC(C)c1nc2c(o1)CCC=C2
InChIInChI=1S/C11H15NO/c1-3-8(2)11-12-9-6-4-5-7-10(9)13-11/h4,6,8H,3,5,7H2,1-2H3
InChIKeyBVLAQOKOJWPMFT-UHFFFAOYSA-N
MW177.25 g/mol
LogP3.15
Rot. Bonds2

About 2-butan-2-yl-6,7-dihydro-1,3-benzoxazole

2-butan-2-yl-6,7-dihydro-1,3-benzoxazole (PubChem CID 154656848) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 2-butan-2-yl-6,7-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-butan-2-yl-6,7-dihydro-1,3-benzoxazole
PubChem CID154656848
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name2-butan-2-yl-6,7-dihydro-1,3-benzoxazole
SMILESCCC(C)c1nc2c(o1)CCC=C2
InChIInChI=1S/C11H15NO/c1-3-8(2)11-12-9-6-4-5-7-10(9)13-11/h4,6,8H,3,5,7H2,1-2H3
InChIKeyBVLAQOKOJWPMFT-UHFFFAOYSA-N
XLogP3.15
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-6,7-dihydro-1,3-benzoxazole?
The IUPAC name of 2-butan-2-yl-6,7-dihydro-1,3-benzoxazole (CID 154656848) is 2-butan-2-yl-6,7-dihydro-1,3-benzoxazole.
What is the SMILES notation for 2-butan-2-yl-6,7-dihydro-1,3-benzoxazole?
The canonical SMILES for 2-butan-2-yl-6,7-dihydro-1,3-benzoxazole is CCC(C)c1nc2c(o1)CCC=C2.
What is the InChIKey of 2-butan-2-yl-6,7-dihydro-1,3-benzoxazole?
The InChIKey is BVLAQOKOJWPMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-3-8(2)11-12-9-6-4-5-7-10(9)13-11/h4,6,8H,3,5,7H2,1-2H3.
What are the key properties of 2-butan-2-yl-6,7-dihydro-1,3-benzoxazole?
2-butan-2-yl-6,7-dihydro-1,3-benzoxazole has a molecular weight of 177.25 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-6,7-dihydro-1,3-benzoxazole is sourced from PubChem (CID 154656848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).