ethane;7-methyl-4-(2-methyl-1H-imidazol-5-yl)-1,3-benzoxazole;molecular hydrogen;propane

C17H27N3O — CID 144594113

IUPACethane;7-methyl-4-(2-methyl-1H-imidazol-5-yl)-1,3-benzoxazole;molecular hydrogen;propane
SMILESCC.CCC.Cc1ncc(-c2ccc(C)c3ocnc23)[nH]1.[H][H]
InChIInChI=1S/C12H11N3O.C3H8.C2H6.H2/c1-7-3-4-9(10-5-13-8(2)15-10)11-12(7)16-6-14-11;1-3-2;1-2;/h3-6H,1-2H3,(H,13,15);3H2,1-2H3;1-2H3;1H
InChIKeyPJQUMHFUXZOGNI-UHFFFAOYSA-N
MW289.42 g/mol
LogP5.52
Rot. Bonds1

About ethane;7-methyl-4-(2-methyl-1H-imidazol-5-yl)-1,3-benzoxazole;molecular hydrogen;propane

ethane;7-methyl-4-(2-methyl-1H-imidazol-5-yl)-1,3-benzoxazole;molecular hydrogen;propane (PubChem CID 144594113) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is ethane;7-methyl-4-(2-methyl-1H-imidazol-5-yl)-1,3-benzoxazole;molecular hydrogen;propane.

Molecular Properties

Compound Nameethane;7-methyl-4-(2-methyl-1H-imidazol-5-yl)-1,3-benzoxazole;molecular hydrogen;propane
PubChem CID144594113
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Nameethane;7-methyl-4-(2-methyl-1H-imidazol-5-yl)-1,3-benzoxazole;molecular hydrogen;propane
SMILESCC.CCC.Cc1ncc(-c2ccc(C)c3ocnc23)[nH]1.[H][H]
InChIInChI=1S/C12H11N3O.C3H8.C2H6.H2/c1-7-3-4-9(10-5-13-8(2)15-10)11-12(7)16-6-14-11;1-3-2;1-2;/h3-6H,1-2H3,(H,13,15);3H2,1-2H3;1-2H3;1H
InChIKeyPJQUMHFUXZOGNI-UHFFFAOYSA-N
XLogP5.52
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.42
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;7-methyl-4-(2-methyl-1H-imidazol-5-yl)-1,3-benzoxazole;molecular hydrogen;propane?
The IUPAC name of ethane;7-methyl-4-(2-methyl-1H-imidazol-5-yl)-1,3-benzoxazole;molecular hydrogen;propane (CID 144594113) is ethane;7-methyl-4-(2-methyl-1H-imidazol-5-yl)-1,3-benzoxazole;molecular hydrogen;propane.
What is the SMILES notation for ethane;7-methyl-4-(2-methyl-1H-imidazol-5-yl)-1,3-benzoxazole;molecular hydrogen;propane?
The canonical SMILES for ethane;7-methyl-4-(2-methyl-1H-imidazol-5-yl)-1,3-benzoxazole;molecular hydrogen;propane is CC.CCC.Cc1ncc(-c2ccc(C)c3ocnc23)[nH]1.[H][H].
What is the InChIKey of ethane;7-methyl-4-(2-methyl-1H-imidazol-5-yl)-1,3-benzoxazole;molecular hydrogen;propane?
The InChIKey is PJQUMHFUXZOGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O.C3H8.C2H6.H2/c1-7-3-4-9(10-5-13-8(2)15-10)11-12(7)16-6-14-11;1-3-2;1-2;/h3-6H,1-2H3,(H,13,15);3H2,1-2H3;1-2H3;1H.
What are the key properties of ethane;7-methyl-4-(2-methyl-1H-imidazol-5-yl)-1,3-benzoxazole;molecular hydrogen;propane?
ethane;7-methyl-4-(2-methyl-1H-imidazol-5-yl)-1,3-benzoxazole;molecular hydrogen;propane has a molecular weight of 289.42 g/mol, XLogP of 5.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methyl-4-(2-methyl-1H-imidazol-5-yl)-1,3-benzoxazole;molecular hydrogen;propane is sourced from PubChem (CID 144594113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).