7-propan-2-yl-3H-1,3-benzoxazol-2-one

C10H11NO2 — CID 13206862

IUPAC7-propan-2-yl-3H-1,3-benzoxazol-2-one
SMILESCC(C)c1cccc2[nH]c(=O)oc12
InChIInChI=1S/C10H11NO2/c1-6(2)7-4-3-5-8-9(7)13-10(12)11-8/h3-6H,1-2H3,(H,11,12)
InChIKeyHWXUONVDCCADCG-UHFFFAOYSA-N
MW177.20 g/mol
LogP2.24
Rot. Bonds1

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

7-propan-2-yl-3H-1,3-benzoxazol-2-one (PubChem CID 13206862) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 7-propan-2-yl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-propan-2-yl-3H-1,3-benzoxazol-2-one
PubChem CID13206862
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name7-propan-2-yl-3H-1,3-benzoxazol-2-one
SMILESCC(C)c1cccc2[nH]c(=O)oc12
InChIInChI=1S/C10H11NO2/c1-6(2)7-4-3-5-8-9(7)13-10(12)11-8/h3-6H,1-2H3,(H,11,12)
InChIKeyHWXUONVDCCADCG-UHFFFAOYSA-N
XLogP2.24
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-propan-2-yl-3H-1,3-benzoxazol-2-one (CID 13206862) is 7-propan-2-yl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-propan-2-yl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-propan-2-yl-3H-1,3-benzoxazol-2-one is CC(C)c1cccc2[nH]c(=O)oc12.
What is the InChIKey of 7-propan-2-yl-3H-1,3-benzoxazol-2-one?
The InChIKey is HWXUONVDCCADCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-6(2)7-4-3-5-8-9(7)13-10(12)11-8/h3-6H,1-2H3,(H,11,12).
What are the key properties of 7-propan-2-yl-3H-1,3-benzoxazol-2-one?
7-propan-2-yl-3H-1,3-benzoxazol-2-one has a molecular weight of 177.20 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 13206862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).