iodomethane;3-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one

C9H15IN2O2 — CID 160916070

IUPACiodomethane;3-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one
SMILESCC(=O)C(C)(C)c1nc(C)no1.CI
InChIInChI=1S/C8H12N2O2.CH3I/c1-5(11)8(3,4)7-9-6(2)10-12-7;1-2/h1-4H3;1H3
InChIKeySRKMXGWOXSBMJA-UHFFFAOYSA-N
MW310.14 g/mol
LogP2.30
Rot. Bonds2

About iodomethane;3-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one

iodomethane;3-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one (PubChem CID 160916070) has the molecular formula C9H15IN2O2 and a molecular weight of 310.14 g/mol. Its IUPAC name is iodomethane;3-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one.

Molecular Properties

Compound Nameiodomethane;3-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one
PubChem CID160916070
Molecular FormulaC9H15IN2O2
Molecular Weight310.14 g/mol
Exact Mass310.02
IUPAC Nameiodomethane;3-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one
SMILESCC(=O)C(C)(C)c1nc(C)no1.CI
InChIInChI=1S/C8H12N2O2.CH3I/c1-5(11)8(3,4)7-9-6(2)10-12-7;1-2/h1-4H3;1H3
InChIKeySRKMXGWOXSBMJA-UHFFFAOYSA-N
XLogP2.30
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 62819214
methyl 2,2,4-trimethyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pentanoate
CID 143600158
3-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 130520344
2-ethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 115430512
4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-ylcarbamoylamino]methyl]benzoic acid
CID 122020465
(3-methyl-1,2,4-oxadiazol-5-yl)phosphane
CID 135269813
(1Z)-1-hydroxyimino-1-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-one
CID 137263733
4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63346626
2-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]butanoic acid
CID 43471079
1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]ethanone
CID 156545791
1-[(3-methyl-1,2,4-oxadiazol-5-yl)oxy]propan-2-one
CID 130671415
ethyl 2-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
CID 79472010

Frequently Asked Questions

What is the IUPAC name of iodomethane;3-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one?
The IUPAC name of iodomethane;3-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one (CID 160916070) is iodomethane;3-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one.
What is the SMILES notation for iodomethane;3-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one?
The canonical SMILES for iodomethane;3-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one is CC(=O)C(C)(C)c1nc(C)no1.CI.
What is the InChIKey of iodomethane;3-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one?
The InChIKey is SRKMXGWOXSBMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.CH3I/c1-5(11)8(3,4)7-9-6(2)10-12-7;1-2/h1-4H3;1H3.
What are the key properties of iodomethane;3-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one?
iodomethane;3-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one has a molecular weight of 310.14 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethane;3-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one is sourced from PubChem (CID 160916070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).