5,6-dimethyl-3-propan-2-yl-4,5-dihydro-1,3-benzoxazol-2-one

C12H17NO2 — CID 174351640

IUPAC5,6-dimethyl-3-propan-2-yl-4,5-dihydro-1,3-benzoxazol-2-one
SMILESCC1=Cc2oc(=O)n(C(C)C)c2CC1C
InChIInChI=1S/C12H17NO2/c1-7(2)13-10-5-8(3)9(4)6-11(10)15-12(13)14/h6-8H,5H2,1-4H3
InChIKeyRRNHQLADRKZERA-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.62
Rot. Bonds1

About 5,6-dimethyl-3-propan-2-yl-4,5-dihydro-1,3-benzoxazol-2-one

5,6-dimethyl-3-propan-2-yl-4,5-dihydro-1,3-benzoxazol-2-one (PubChem CID 174351640) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 5,6-dimethyl-3-propan-2-yl-4,5-dihydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5,6-dimethyl-3-propan-2-yl-4,5-dihydro-1,3-benzoxazol-2-one
PubChem CID174351640
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name5,6-dimethyl-3-propan-2-yl-4,5-dihydro-1,3-benzoxazol-2-one
SMILESCC1=Cc2oc(=O)n(C(C)C)c2CC1C
InChIInChI=1S/C12H17NO2/c1-7(2)13-10-5-8(3)9(4)6-11(10)15-12(13)14/h6-8H,5H2,1-4H3
InChIKeyRRNHQLADRKZERA-UHFFFAOYSA-N
XLogP2.62
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-propan-2-yl-4,5-dihydro-1,3-benzoxazol-2-one?
The IUPAC name of 5,6-dimethyl-3-propan-2-yl-4,5-dihydro-1,3-benzoxazol-2-one (CID 174351640) is 5,6-dimethyl-3-propan-2-yl-4,5-dihydro-1,3-benzoxazol-2-one.
What is the SMILES notation for 5,6-dimethyl-3-propan-2-yl-4,5-dihydro-1,3-benzoxazol-2-one?
The canonical SMILES for 5,6-dimethyl-3-propan-2-yl-4,5-dihydro-1,3-benzoxazol-2-one is CC1=Cc2oc(=O)n(C(C)C)c2CC1C.
What is the InChIKey of 5,6-dimethyl-3-propan-2-yl-4,5-dihydro-1,3-benzoxazol-2-one?
The InChIKey is RRNHQLADRKZERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-7(2)13-10-5-8(3)9(4)6-11(10)15-12(13)14/h6-8H,5H2,1-4H3.
What are the key properties of 5,6-dimethyl-3-propan-2-yl-4,5-dihydro-1,3-benzoxazol-2-one?
5,6-dimethyl-3-propan-2-yl-4,5-dihydro-1,3-benzoxazol-2-one has a molecular weight of 207.27 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-propan-2-yl-4,5-dihydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 174351640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).