ethane;2,3,5,6-tetrahydro-1,3-benzoxazole

C9H15NO — CID 145267149

IUPACethane;2,3,5,6-tetrahydro-1,3-benzoxazole
SMILESC1=C2NCOC2=CCC1.CC
InChIInChI=1S/C7H9NO.C2H6/c1-2-4-7-6(3-1)8-5-9-7;1-2/h3-4,8H,1-2,5H2;1-2H3
InChIKeyHJKMVUUABMSLPP-UHFFFAOYSA-N
MW153.22 g/mol
LogP2.15
Rot. Bonds

About ethane;2,3,5,6-tetrahydro-1,3-benzoxazole

ethane;2,3,5,6-tetrahydro-1,3-benzoxazole (PubChem CID 145267149) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is ethane;2,3,5,6-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Nameethane;2,3,5,6-tetrahydro-1,3-benzoxazole
PubChem CID145267149
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Nameethane;2,3,5,6-tetrahydro-1,3-benzoxazole
SMILESC1=C2NCOC2=CCC1.CC
InChIInChI=1S/C7H9NO.C2H6/c1-2-4-7-6(3-1)8-5-9-7;1-2/h3-4,8H,1-2,5H2;1-2H3
InChIKeyHJKMVUUABMSLPP-UHFFFAOYSA-N
XLogP2.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;2,3,5,6-tetrahydro-1,3-benzoxazole?
The IUPAC name of ethane;2,3,5,6-tetrahydro-1,3-benzoxazole (CID 145267149) is ethane;2,3,5,6-tetrahydro-1,3-benzoxazole.
What is the SMILES notation for ethane;2,3,5,6-tetrahydro-1,3-benzoxazole?
The canonical SMILES for ethane;2,3,5,6-tetrahydro-1,3-benzoxazole is C1=C2NCOC2=CCC1.CC.
What is the InChIKey of ethane;2,3,5,6-tetrahydro-1,3-benzoxazole?
The InChIKey is HJKMVUUABMSLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO.C2H6/c1-2-4-7-6(3-1)8-5-9-7;1-2/h3-4,8H,1-2,5H2;1-2H3.
What are the key properties of ethane;2,3,5,6-tetrahydro-1,3-benzoxazole?
ethane;2,3,5,6-tetrahydro-1,3-benzoxazole has a molecular weight of 153.22 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,3,5,6-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 145267149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).