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

C10H13N3O2 — CID 54016393

IUPAC3-(isocyanomethyl)-5-(1-methoxycyclopentyl)-1,2,4-oxadiazole
SMILES[C-]#[N+]Cc1noc(C2(OC)CCCC2)n1
InChIInChI=1S/C10H13N3O2/c1-11-7-8-12-9(15-13-8)10(14-2)5-3-4-6-10/h3-7H2,2H3
InChIKeyKVXRKMCHFPKPRR-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.90
Rot. Bonds3

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

3-(isocyanomethyl)-5-(1-methoxycyclopentyl)-1,2,4-oxadiazole (PubChem CID 54016393) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3-(isocyanomethyl)-5-(1-methoxycyclopentyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(isocyanomethyl)-5-(1-methoxycyclopentyl)-1,2,4-oxadiazole
PubChem CID54016393
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name3-(isocyanomethyl)-5-(1-methoxycyclopentyl)-1,2,4-oxadiazole
SMILES[C-]#[N+]Cc1noc(C2(OC)CCCC2)n1
InChIInChI=1S/C10H13N3O2/c1-11-7-8-12-9(15-13-8)10(14-2)5-3-4-6-10/h3-7H2,2H3
InChIKeyKVXRKMCHFPKPRR-UHFFFAOYSA-N
XLogP1.90
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.90
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

3-(chloromethyl)-5-(1-methoxycyclohexyl)-1,2,4-oxadiazole
CID 164649556
3-(bromomethyl)-5-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole
CID 164649560
3-(isocyanomethyl)-5-(methoxymethyl)-1,2,4-oxadiazole
CID 18953443
3-benzyl-5-(4-methoxypiperidin-4-yl)-1,2,4-oxadiazole
CID 100656099
5-[4-methoxy-1-(2-methylpropyl)piperidin-4-yl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 128973516
5-(1-methoxycyclohexyl)-3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazole
CID 126813335
5-(2-chloroethyl)-3-(1-methoxycycloheptyl)-1,2,4-oxadiazole
CID 116740039
2-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 106828748
3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-amine
CID 104609719
1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 65094591
1-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 102926823
1-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 104609708

Frequently Asked Questions

What is the IUPAC name of 3-(isocyanomethyl)-5-(1-methoxycyclopentyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(isocyanomethyl)-5-(1-methoxycyclopentyl)-1,2,4-oxadiazole (CID 54016393) is 3-(isocyanomethyl)-5-(1-methoxycyclopentyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(isocyanomethyl)-5-(1-methoxycyclopentyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(isocyanomethyl)-5-(1-methoxycyclopentyl)-1,2,4-oxadiazole is [C-]#[N+]Cc1noc(C2(OC)CCCC2)n1.
What is the InChIKey of 3-(isocyanomethyl)-5-(1-methoxycyclopentyl)-1,2,4-oxadiazole?
The InChIKey is KVXRKMCHFPKPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-11-7-8-12-9(15-13-8)10(14-2)5-3-4-6-10/h3-7H2,2H3.
What are the key properties of 3-(isocyanomethyl)-5-(1-methoxycyclopentyl)-1,2,4-oxadiazole?
3-(isocyanomethyl)-5-(1-methoxycyclopentyl)-1,2,4-oxadiazole has a molecular weight of 207.23 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isocyanomethyl)-5-(1-methoxycyclopentyl)-1,2,4-oxadiazole is sourced from PubChem (CID 54016393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).