ethane;3-propan-2-yl-6,7-dihydro-1,3-benzoxazol-2-one

C14H25NO2 — CID 171515174

IUPACethane;3-propan-2-yl-6,7-dihydro-1,3-benzoxazol-2-one
SMILESCC.CC.CC(C)n1c2c(oc1=O)CCC=C2
InChIInChI=1S/C10H13NO2.2C2H6/c1-7(2)11-8-5-3-4-6-9(8)13-10(11)12;2*1-2/h3,5,7H,4,6H2,1-2H3;2*1-2H3
InChIKeyHKTRLPCLGLHKQZ-UHFFFAOYSA-N
MW239.36 g/mol
LogP4.03
Rot. Bonds1

About ethane;3-propan-2-yl-6,7-dihydro-1,3-benzoxazol-2-one

ethane;3-propan-2-yl-6,7-dihydro-1,3-benzoxazol-2-one (PubChem CID 171515174) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is ethane;3-propan-2-yl-6,7-dihydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Nameethane;3-propan-2-yl-6,7-dihydro-1,3-benzoxazol-2-one
PubChem CID171515174
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Nameethane;3-propan-2-yl-6,7-dihydro-1,3-benzoxazol-2-one
SMILESCC.CC.CC(C)n1c2c(oc1=O)CCC=C2
InChIInChI=1S/C10H13NO2.2C2H6/c1-7(2)11-8-5-3-4-6-9(8)13-10(11)12;2*1-2/h3,5,7H,4,6H2,1-2H3;2*1-2H3
InChIKeyHKTRLPCLGLHKQZ-UHFFFAOYSA-N
XLogP4.03
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;3-propan-2-yl-6,7-dihydro-1,3-benzoxazol-2-one?
The IUPAC name of ethane;3-propan-2-yl-6,7-dihydro-1,3-benzoxazol-2-one (CID 171515174) is ethane;3-propan-2-yl-6,7-dihydro-1,3-benzoxazol-2-one.
What is the SMILES notation for ethane;3-propan-2-yl-6,7-dihydro-1,3-benzoxazol-2-one?
The canonical SMILES for ethane;3-propan-2-yl-6,7-dihydro-1,3-benzoxazol-2-one is CC.CC.CC(C)n1c2c(oc1=O)CCC=C2.
What is the InChIKey of ethane;3-propan-2-yl-6,7-dihydro-1,3-benzoxazol-2-one?
The InChIKey is HKTRLPCLGLHKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.2C2H6/c1-7(2)11-8-5-3-4-6-9(8)13-10(11)12;2*1-2/h3,5,7H,4,6H2,1-2H3;2*1-2H3.
What are the key properties of ethane;3-propan-2-yl-6,7-dihydro-1,3-benzoxazol-2-one?
ethane;3-propan-2-yl-6,7-dihydro-1,3-benzoxazol-2-one has a molecular weight of 239.36 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-propan-2-yl-6,7-dihydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 171515174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).