ethane;7-methyl-5,6-dihydro-3H-1,3-benzoxazol-2-one

C10H15NO2 — CID 177065356

IUPACethane;7-methyl-5,6-dihydro-3H-1,3-benzoxazol-2-one
SMILESCC.CC1=c2oc(=O)[nH]c2=CCC1
InChIInChI=1S/C8H9NO2.C2H6/c1-5-3-2-4-6-7(5)11-8(10)9-6;1-2/h4H,2-3H2,1H3,(H,9,10);1-2H3
InChIKeyHIRPIAHFSWHXRD-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.74
Rot. Bonds

About ethane;7-methyl-5,6-dihydro-3H-1,3-benzoxazol-2-one

ethane;7-methyl-5,6-dihydro-3H-1,3-benzoxazol-2-one (PubChem CID 177065356) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is ethane;7-methyl-5,6-dihydro-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Nameethane;7-methyl-5,6-dihydro-3H-1,3-benzoxazol-2-one
PubChem CID177065356
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Nameethane;7-methyl-5,6-dihydro-3H-1,3-benzoxazol-2-one
SMILESCC.CC1=c2oc(=O)[nH]c2=CCC1
InChIInChI=1S/C8H9NO2.C2H6/c1-5-3-2-4-6-7(5)11-8(10)9-6;1-2/h4H,2-3H2,1H3,(H,9,10);1-2H3
InChIKeyHIRPIAHFSWHXRD-UHFFFAOYSA-N
XLogP0.74
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;7-methyl-5,6-dihydro-3H-1,3-benzoxazol-2-one?
The IUPAC name of ethane;7-methyl-5,6-dihydro-3H-1,3-benzoxazol-2-one (CID 177065356) is ethane;7-methyl-5,6-dihydro-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for ethane;7-methyl-5,6-dihydro-3H-1,3-benzoxazol-2-one?
The canonical SMILES for ethane;7-methyl-5,6-dihydro-3H-1,3-benzoxazol-2-one is CC.CC1=c2oc(=O)[nH]c2=CCC1.
What is the InChIKey of ethane;7-methyl-5,6-dihydro-3H-1,3-benzoxazol-2-one?
The InChIKey is HIRPIAHFSWHXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.C2H6/c1-5-3-2-4-6-7(5)11-8(10)9-6;1-2/h4H,2-3H2,1H3,(H,9,10);1-2H3.
What are the key properties of ethane;7-methyl-5,6-dihydro-3H-1,3-benzoxazol-2-one?
ethane;7-methyl-5,6-dihydro-3H-1,3-benzoxazol-2-one has a molecular weight of 181.23 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methyl-5,6-dihydro-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 177065356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).