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5-methyl-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole;molecular hydrogen

C9H13NO — CID 145057991

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-methyl-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole;molecular hydrogen
SMILESCC1C2C=C3NCOC3=CC12.[H][H]
InChIInChI=1S/C9H11NO.H2/c1-5-6-2-8-9(3-7(5)6)11-4-10-8;/h2-3,5-7,10H,4H2,1H3;1H
InChIKeyBECLVHJBRULHLN-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.47
Rot. Bonds

About 5-methyl-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole;molecular hydrogen

5-methyl-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole;molecular hydrogen (PubChem CID 145057991) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 5-methyl-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole;molecular hydrogen.

Molecular Properties

Compound Name5-methyl-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole;molecular hydrogen
PubChem CID145057991
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name5-methyl-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole;molecular hydrogen
SMILESCC1C2C=C3NCOC3=CC12.[H][H]
InChIInChI=1S/C9H11NO.H2/c1-5-6-2-8-9(3-7(5)6)11-4-10-8;/h2-3,5-7,10H,4H2,1H3;1H
InChIKeyBECLVHJBRULHLN-UHFFFAOYSA-N
XLogP1.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.47
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-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole;molecular hydrogen?
The IUPAC name of 5-methyl-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole;molecular hydrogen (CID 145057991) is 5-methyl-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole;molecular hydrogen.
What is the SMILES notation for 5-methyl-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole;molecular hydrogen?
The canonical SMILES for 5-methyl-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole;molecular hydrogen is CC1C2C=C3NCOC3=CC12.[H][H].
What is the InChIKey of 5-methyl-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole;molecular hydrogen?
The InChIKey is BECLVHJBRULHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO.H2/c1-5-6-2-8-9(3-7(5)6)11-4-10-8;/h2-3,5-7,10H,4H2,1H3;1H.
What are the key properties of 5-methyl-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole;molecular hydrogen?
5-methyl-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole;molecular hydrogen has a molecular weight of 151.21 g/mol, XLogP of 1.47, 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-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole;molecular hydrogen is sourced from PubChem (CID 145057991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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