ethane;2-methyl-6,6a-dihydro-5aH-cyclopropa[e][1,3]benzoxazole

C13H21NO — CID 167449512

IUPACethane;2-methyl-6,6a-dihydro-5aH-cyclopropa[e][1,3]benzoxazole
SMILESCC.CC.Cc1nc2c(o1)C=CC1CC21
InChIInChI=1S/C9H9NO.2C2H6/c1-5-10-9-7-4-6(7)2-3-8(9)11-5;2*1-2/h2-3,6-7H,4H2,1H3;2*1-2H3
InChIKeyHIBWGHAEKGVHHC-UHFFFAOYSA-N
MW207.32 g/mol
LogP4.17
Rot. Bonds

About ethane;2-methyl-6,6a-dihydro-5aH-cyclopropa[e][1,3]benzoxazole

ethane;2-methyl-6,6a-dihydro-5aH-cyclopropa[e][1,3]benzoxazole (PubChem CID 167449512) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is ethane;2-methyl-6,6a-dihydro-5aH-cyclopropa[e][1,3]benzoxazole.

Molecular Properties

Compound Nameethane;2-methyl-6,6a-dihydro-5aH-cyclopropa[e][1,3]benzoxazole
PubChem CID167449512
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Nameethane;2-methyl-6,6a-dihydro-5aH-cyclopropa[e][1,3]benzoxazole
SMILESCC.CC.Cc1nc2c(o1)C=CC1CC21
InChIInChI=1S/C9H9NO.2C2H6/c1-5-10-9-7-4-6(7)2-3-8(9)11-5;2*1-2/h2-3,6-7H,4H2,1H3;2*1-2H3
InChIKeyHIBWGHAEKGVHHC-UHFFFAOYSA-N
XLogP4.17
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-6,6a-dihydro-5aH-cyclopropa[e][1,3]benzoxazole?
The IUPAC name of ethane;2-methyl-6,6a-dihydro-5aH-cyclopropa[e][1,3]benzoxazole (CID 167449512) is ethane;2-methyl-6,6a-dihydro-5aH-cyclopropa[e][1,3]benzoxazole.
What is the SMILES notation for ethane;2-methyl-6,6a-dihydro-5aH-cyclopropa[e][1,3]benzoxazole?
The canonical SMILES for ethane;2-methyl-6,6a-dihydro-5aH-cyclopropa[e][1,3]benzoxazole is CC.CC.Cc1nc2c(o1)C=CC1CC21.
What is the InChIKey of ethane;2-methyl-6,6a-dihydro-5aH-cyclopropa[e][1,3]benzoxazole?
The InChIKey is HIBWGHAEKGVHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO.2C2H6/c1-5-10-9-7-4-6(7)2-3-8(9)11-5;2*1-2/h2-3,6-7H,4H2,1H3;2*1-2H3.
What are the key properties of ethane;2-methyl-6,6a-dihydro-5aH-cyclopropa[e][1,3]benzoxazole?
ethane;2-methyl-6,6a-dihydro-5aH-cyclopropa[e][1,3]benzoxazole has a molecular weight of 207.32 g/mol, XLogP of 4.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-6,6a-dihydro-5aH-cyclopropa[e][1,3]benzoxazole is sourced from PubChem (CID 167449512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).