3-(2-chloroethyl)-5,6-dimethoxycyclohexa-1,2,4-triene

C10H13ClO2 — CID 171375251

IUPAC3-(2-chloroethyl)-5,6-dimethoxycyclohexa-1,2,4-triene
SMILESCOC1=CC(CCCl)=C=CC1OC
InChIInChI=1S/C10H13ClO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h4,7,9H,5-6H2,1-2H3
InChIKeyPMHNVSSEXPLBKD-UHFFFAOYSA-N
MW200.66 g/mol
LogP2.26
Rot. Bonds4

About 3-(2-chloroethyl)-5,6-dimethoxycyclohexa-1,2,4-triene

3-(2-chloroethyl)-5,6-dimethoxycyclohexa-1,2,4-triene (PubChem CID 171375251) has the molecular formula C10H13ClO2 and a molecular weight of 200.66 g/mol. Its IUPAC name is 3-(2-chloroethyl)-5,6-dimethoxycyclohexa-1,2,4-triene.

Molecular Properties

Compound Name3-(2-chloroethyl)-5,6-dimethoxycyclohexa-1,2,4-triene
PubChem CID171375251
Molecular FormulaC10H13ClO2
Molecular Weight200.66 g/mol
Exact Mass200.06
IUPAC Name3-(2-chloroethyl)-5,6-dimethoxycyclohexa-1,2,4-triene
SMILESCOC1=CC(CCCl)=C=CC1OC
InChIInChI=1S/C10H13ClO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h4,7,9H,5-6H2,1-2H3
InChIKeyPMHNVSSEXPLBKD-UHFFFAOYSA-N
XLogP2.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.66
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(2-chloroethyl)-5,6-dimethoxycyclohexa-1,2,4-triene?
The IUPAC name of 3-(2-chloroethyl)-5,6-dimethoxycyclohexa-1,2,4-triene (CID 171375251) is 3-(2-chloroethyl)-5,6-dimethoxycyclohexa-1,2,4-triene.
What is the SMILES notation for 3-(2-chloroethyl)-5,6-dimethoxycyclohexa-1,2,4-triene?
The canonical SMILES for 3-(2-chloroethyl)-5,6-dimethoxycyclohexa-1,2,4-triene is COC1=CC(CCCl)=C=CC1OC.
What is the InChIKey of 3-(2-chloroethyl)-5,6-dimethoxycyclohexa-1,2,4-triene?
The InChIKey is PMHNVSSEXPLBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h4,7,9H,5-6H2,1-2H3.
What are the key properties of 3-(2-chloroethyl)-5,6-dimethoxycyclohexa-1,2,4-triene?
3-(2-chloroethyl)-5,6-dimethoxycyclohexa-1,2,4-triene has a molecular weight of 200.66 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-5,6-dimethoxycyclohexa-1,2,4-triene is sourced from PubChem (CID 171375251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).