4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid

C10H13ClN2O3 — CID 66678117

IUPAC4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nnc(CCl)o2)CC1
InChIInChI=1S/C10H13ClN2O3/c11-5-8-12-13-9(16-8)6-1-3-7(4-2-6)10(14)15/h6-7H,1-5H2,(H,14,15)
InChIKeyDMYBDNSMOQFIMQ-UHFFFAOYSA-N
MW244.68 g/mol
LogP2.17
Rot. Bonds3

About 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid

4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 66678117) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID66678117
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Name4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nnc(CCl)o2)CC1
InChIInChI=1S/C10H13ClN2O3/c11-5-8-12-13-9(16-8)6-1-3-7(4-2-6)10(14)15/h6-7H,1-5H2,(H,14,15)
InChIKeyDMYBDNSMOQFIMQ-UHFFFAOYSA-N
XLogP2.17
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid (CID 66678117) is 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2nnc(CCl)o2)CC1.
What is the InChIKey of 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is DMYBDNSMOQFIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O3/c11-5-8-12-13-9(16-8)6-1-3-7(4-2-6)10(14)15/h6-7H,1-5H2,(H,14,15).
What are the key properties of 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid?
4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 244.68 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66678117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).