5,7,7-trimethyl-3-propan-2-yl-6H-1,3-benzoxazol-2-one

C13H19NO2 — CID 142162796

IUPAC5,7,7-trimethyl-3-propan-2-yl-6H-1,3-benzoxazol-2-one
SMILESCC1=Cc2c(oc(=O)n2C(C)C)C(C)(C)C1
InChIInChI=1S/C13H19NO2/c1-8(2)14-10-6-9(3)7-13(4,5)11(10)16-12(14)15/h6,8H,7H2,1-5H3
InChIKeyCFQPKXWFDYFCDJ-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.11
Rot. Bonds1

About 5,7,7-trimethyl-3-propan-2-yl-6H-1,3-benzoxazol-2-one

5,7,7-trimethyl-3-propan-2-yl-6H-1,3-benzoxazol-2-one (PubChem CID 142162796) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 5,7,7-trimethyl-3-propan-2-yl-6H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5,7,7-trimethyl-3-propan-2-yl-6H-1,3-benzoxazol-2-one
PubChem CID142162796
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name5,7,7-trimethyl-3-propan-2-yl-6H-1,3-benzoxazol-2-one
SMILESCC1=Cc2c(oc(=O)n2C(C)C)C(C)(C)C1
InChIInChI=1S/C13H19NO2/c1-8(2)14-10-6-9(3)7-13(4,5)11(10)16-12(14)15/h6,8H,7H2,1-5H3
InChIKeyCFQPKXWFDYFCDJ-UHFFFAOYSA-N
XLogP3.11
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7,7-trimethyl-3-propan-2-yl-6H-1,3-benzoxazol-2-one?
The IUPAC name of 5,7,7-trimethyl-3-propan-2-yl-6H-1,3-benzoxazol-2-one (CID 142162796) is 5,7,7-trimethyl-3-propan-2-yl-6H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5,7,7-trimethyl-3-propan-2-yl-6H-1,3-benzoxazol-2-one?
The canonical SMILES for 5,7,7-trimethyl-3-propan-2-yl-6H-1,3-benzoxazol-2-one is CC1=Cc2c(oc(=O)n2C(C)C)C(C)(C)C1.
What is the InChIKey of 5,7,7-trimethyl-3-propan-2-yl-6H-1,3-benzoxazol-2-one?
The InChIKey is CFQPKXWFDYFCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8(2)14-10-6-9(3)7-13(4,5)11(10)16-12(14)15/h6,8H,7H2,1-5H3.
What are the key properties of 5,7,7-trimethyl-3-propan-2-yl-6H-1,3-benzoxazol-2-one?
5,7,7-trimethyl-3-propan-2-yl-6H-1,3-benzoxazol-2-one has a molecular weight of 221.30 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,7-trimethyl-3-propan-2-yl-6H-1,3-benzoxazol-2-one is sourced from PubChem (CID 142162796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).