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

C9H11NO2 — CID 145267145

IUPAC5-methyl-3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;molecular hydrogen
SMILESCC1C2C=c3[nH]c(=O)oc3=CC12.[H][H]
InChIInChI=1S/C9H9NO2.H2/c1-4-5-2-7-8(3-6(4)5)12-9(11)10-7;/h2-6H,1H3,(H,10,11);1H
InChIKeyPSPGYVFXSCUVSG-UHFFFAOYSA-N
MW165.19 g/mol
LogP-0.33
Rot. Bonds

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

5-methyl-3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;molecular hydrogen (PubChem CID 145267145) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 5-methyl-3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;molecular hydrogen.

Molecular Properties

Compound Name5-methyl-3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;molecular hydrogen
PubChem CID145267145
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name5-methyl-3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;molecular hydrogen
SMILESCC1C2C=c3[nH]c(=O)oc3=CC12.[H][H]
InChIInChI=1S/C9H9NO2.H2/c1-4-5-2-7-8(3-6(4)5)12-9(11)10-7;/h2-6H,1H3,(H,10,11);1H
InChIKeyPSPGYVFXSCUVSG-UHFFFAOYSA-N
XLogP-0.33
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;molecular hydrogen?
The IUPAC name of 5-methyl-3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;molecular hydrogen (CID 145267145) is 5-methyl-3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;molecular hydrogen.
What is the SMILES notation for 5-methyl-3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;molecular hydrogen?
The canonical SMILES for 5-methyl-3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;molecular hydrogen is CC1C2C=c3[nH]c(=O)oc3=CC12.[H][H].
What is the InChIKey of 5-methyl-3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;molecular hydrogen?
The InChIKey is PSPGYVFXSCUVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2.H2/c1-4-5-2-7-8(3-6(4)5)12-9(11)10-7;/h2-6H,1H3,(H,10,11);1H.
What are the key properties of 5-methyl-3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;molecular hydrogen?
5-methyl-3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;molecular hydrogen has a molecular weight of 165.19 g/mol, XLogP of -0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,4a,5,5a-tetrahydrocyclopropa[f][1,3]benzoxazol-2-one;molecular hydrogen is sourced from PubChem (CID 145267145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).