3-(isocyanomethyl)-5-(methoxymethyl)-1,2,4-oxadiazole

C6H7N3O2 — CID 18953443

IUPAC3-(isocyanomethyl)-5-(methoxymethyl)-1,2,4-oxadiazole
SMILES[C-]#[N+]Cc1noc(COC)n1
InChIInChI=1S/C6H7N3O2/c1-7-3-5-8-6(4-10-2)11-9-5/h3-4H2,2H3
InChIKeyOOHTWJGRUZYQST-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.64
Rot. Bonds3

About 3-(isocyanomethyl)-5-(methoxymethyl)-1,2,4-oxadiazole

3-(isocyanomethyl)-5-(methoxymethyl)-1,2,4-oxadiazole (PubChem CID 18953443) has the molecular formula C6H7N3O2 and a molecular weight of 153.14 g/mol. Its IUPAC name is 3-(isocyanomethyl)-5-(methoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(isocyanomethyl)-5-(methoxymethyl)-1,2,4-oxadiazole
PubChem CID18953443
Molecular FormulaC6H7N3O2
Molecular Weight153.14 g/mol
Exact Mass153.05
IUPAC Name3-(isocyanomethyl)-5-(methoxymethyl)-1,2,4-oxadiazole
SMILES[C-]#[N+]Cc1noc(COC)n1
InChIInChI=1S/C6H7N3O2/c1-7-3-5-8-6(4-10-2)11-9-5/h3-4H2,2H3
InChIKeyOOHTWJGRUZYQST-UHFFFAOYSA-N
XLogP0.64
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 62341796
3-(isocyanomethyl)-5-(1-methoxycyclopentyl)-1,2,4-oxadiazole
CID 54016393
methyl 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474749
1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 63349559
4,4,4-trifluoro-N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]butanamide
CID 91762217
(3R)-N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]thiolan-3-amine
CID 95138034
1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine
CID 63350605
1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol
CID 110019482
(4S)-3-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 72898950
3-[(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)methyl]-5-(methoxymethyl)-1,2,4-oxadiazole
CID 160983131
2-amino-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104633189
1-[benzyl-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]amino]-2-methylpropan-2-ol
CID 110019525

Frequently Asked Questions

What is the IUPAC name of 3-(isocyanomethyl)-5-(methoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(isocyanomethyl)-5-(methoxymethyl)-1,2,4-oxadiazole (CID 18953443) is 3-(isocyanomethyl)-5-(methoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(isocyanomethyl)-5-(methoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(isocyanomethyl)-5-(methoxymethyl)-1,2,4-oxadiazole is [C-]#[N+]Cc1noc(COC)n1.
What is the InChIKey of 3-(isocyanomethyl)-5-(methoxymethyl)-1,2,4-oxadiazole?
The InChIKey is OOHTWJGRUZYQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2/c1-7-3-5-8-6(4-10-2)11-9-5/h3-4H2,2H3.
What are the key properties of 3-(isocyanomethyl)-5-(methoxymethyl)-1,2,4-oxadiazole?
3-(isocyanomethyl)-5-(methoxymethyl)-1,2,4-oxadiazole has a molecular weight of 153.14 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isocyanomethyl)-5-(methoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 18953443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).