ethane;7-(5-methyl-1,3,4-oxadiazol-2-yl)heptan-2-one

C12H22N2O2 — CID 167517152

IUPACethane;7-(5-methyl-1,3,4-oxadiazol-2-yl)heptan-2-one
SMILESCC.CC(=O)CCCCCc1nnc(C)o1
InChIInChI=1S/C10H16N2O2.C2H6/c1-8(13)6-4-3-5-7-10-12-11-9(2)14-10;1-2/h3-7H2,1-2H3;1-2H3
InChIKeyNAMTUZUNASLYSS-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.10
Rot. Bonds6

About ethane;7-(5-methyl-1,3,4-oxadiazol-2-yl)heptan-2-one

ethane;7-(5-methyl-1,3,4-oxadiazol-2-yl)heptan-2-one (PubChem CID 167517152) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethane;7-(5-methyl-1,3,4-oxadiazol-2-yl)heptan-2-one.

Molecular Properties

Compound Nameethane;7-(5-methyl-1,3,4-oxadiazol-2-yl)heptan-2-one
PubChem CID167517152
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nameethane;7-(5-methyl-1,3,4-oxadiazol-2-yl)heptan-2-one
SMILESCC.CC(=O)CCCCCc1nnc(C)o1
InChIInChI=1S/C10H16N2O2.C2H6/c1-8(13)6-4-3-5-7-10-12-11-9(2)14-10;1-2/h3-7H2,1-2H3;1-2H3
InChIKeyNAMTUZUNASLYSS-UHFFFAOYSA-N
XLogP3.10
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethane;7-(5-methyl-1,3,4-oxadiazol-2-yl)heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;7-(5-methyl-1,3,4-oxadiazol-2-yl)heptan-2-one?
The IUPAC name of ethane;7-(5-methyl-1,3,4-oxadiazol-2-yl)heptan-2-one (CID 167517152) is ethane;7-(5-methyl-1,3,4-oxadiazol-2-yl)heptan-2-one.
What is the SMILES notation for ethane;7-(5-methyl-1,3,4-oxadiazol-2-yl)heptan-2-one?
The canonical SMILES for ethane;7-(5-methyl-1,3,4-oxadiazol-2-yl)heptan-2-one is CC.CC(=O)CCCCCc1nnc(C)o1.
What is the InChIKey of ethane;7-(5-methyl-1,3,4-oxadiazol-2-yl)heptan-2-one?
The InChIKey is NAMTUZUNASLYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2.C2H6/c1-8(13)6-4-3-5-7-10-12-11-9(2)14-10;1-2/h3-7H2,1-2H3;1-2H3.
What are the key properties of ethane;7-(5-methyl-1,3,4-oxadiazol-2-yl)heptan-2-one?
ethane;7-(5-methyl-1,3,4-oxadiazol-2-yl)heptan-2-one has a molecular weight of 226.32 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-(5-methyl-1,3,4-oxadiazol-2-yl)heptan-2-one is sourced from PubChem (CID 167517152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).