3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;ethane;molecular hydrogen

C10H15NO2 — CID 145152725

IUPAC3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;ethane;molecular hydrogen
SMILESCC.O=c1[nH]c2c(o1)=CC1CC1C=2.[H][H]
InChIInChI=1S/C8H7NO2.C2H6.H2/c10-8-9-6-2-4-1-5(4)3-7(6)11-8;1-2;/h2-5H,1H2,(H,9,10);1-2H3;1H
InChIKeyNSKNWTVCYBNDKW-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.45
Rot. Bonds

About 3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;ethane;molecular hydrogen

3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;ethane;molecular hydrogen (PubChem CID 145152725) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;ethane;molecular hydrogen.

Molecular Properties

Compound Name3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;ethane;molecular hydrogen
PubChem CID145152725
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;ethane;molecular hydrogen
SMILESCC.O=c1[nH]c2c(o1)=CC1CC1C=2.[H][H]
InChIInChI=1S/C8H7NO2.C2H6.H2/c10-8-9-6-2-4-1-5(4)3-7(6)11-8;1-2;/h2-5H,1H2,(H,9,10);1-2H3;1H
InChIKeyNSKNWTVCYBNDKW-UHFFFAOYSA-N
XLogP0.45
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 ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;ethane;molecular hydrogen?
The IUPAC name of 3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;ethane;molecular hydrogen (CID 145152725) is 3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;ethane;molecular hydrogen.
What is the SMILES notation for 3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;ethane;molecular hydrogen?
The canonical SMILES for 3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;ethane;molecular hydrogen is CC.O=c1[nH]c2c(o1)=CC1CC1C=2.[H][H].
What is the InChIKey of 3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;ethane;molecular hydrogen?
The InChIKey is NSKNWTVCYBNDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2.C2H6.H2/c10-8-9-6-2-4-1-5(4)3-7(6)11-8;1-2;/h2-5H,1H2,(H,9,10);1-2H3;1H.
What are the key properties of 3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;ethane;molecular hydrogen?
3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;ethane;molecular hydrogen has a molecular weight of 181.23 g/mol, XLogP of 0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;ethane;molecular hydrogen is sourced from PubChem (CID 145152725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).