2-(chloromethyl)-5-(4-methylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole

C10H11ClN2O — CID 89004105

IUPAC2-(chloromethyl)-5-(4-methylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole
SMILESCC1C=CC(c2nnc(CCl)o2)=CC1
InChIInChI=1S/C10H11ClN2O/c1-7-2-4-8(5-3-7)10-13-12-9(6-11)14-10/h2,4-5,7H,3,6H2,1H3
InChIKeyCSNPFVZZZACBAB-UHFFFAOYSA-N
MW210.66 g/mol
LogP2.79
Rot. Bonds2

About 2-(chloromethyl)-5-(4-methylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole

2-(chloromethyl)-5-(4-methylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole (PubChem CID 89004105) has the molecular formula C10H11ClN2O and a molecular weight of 210.66 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(4-methylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(4-methylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole
PubChem CID89004105
Molecular FormulaC10H11ClN2O
Molecular Weight210.66 g/mol
Exact Mass210.06
IUPAC Name2-(chloromethyl)-5-(4-methylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole
SMILESCC1C=CC(c2nnc(CCl)o2)=CC1
InChIInChI=1S/C10H11ClN2O/c1-7-2-4-8(5-3-7)10-13-12-9(6-11)14-10/h2,4-5,7H,3,6H2,1H3
InChIKeyCSNPFVZZZACBAB-UHFFFAOYSA-N
XLogP2.79
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(4-methylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-(4-methylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole (CID 89004105) is 2-(chloromethyl)-5-(4-methylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(4-methylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(4-methylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole is CC1C=CC(c2nnc(CCl)o2)=CC1.
What is the InChIKey of 2-(chloromethyl)-5-(4-methylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole?
The InChIKey is CSNPFVZZZACBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O/c1-7-2-4-8(5-3-7)10-13-12-9(6-11)14-10/h2,4-5,7H,3,6H2,1H3.
What are the key properties of 2-(chloromethyl)-5-(4-methylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole?
2-(chloromethyl)-5-(4-methylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole has a molecular weight of 210.66 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(4-methylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 89004105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).