5-chloro-2-methoxy-1-methylcyclohexa-1,3-diene

C8H11ClO — CID 138465200

IUPAC5-chloro-2-methoxy-1-methylcyclohexa-1,3-diene
SMILESCOC1=C(C)CC(Cl)C=C1
InChIInChI=1S/C8H11ClO/c1-6-5-7(9)3-4-8(6)10-2/h3-4,7H,5H2,1-2H3
InChIKeyCDARHNIJUAICLB-UHFFFAOYSA-N
MW158.63 g/mol
LogP2.47
Rot. Bonds1

About 5-chloro-2-methoxy-1-methylcyclohexa-1,3-diene

5-chloro-2-methoxy-1-methylcyclohexa-1,3-diene (PubChem CID 138465200) has the molecular formula C8H11ClO and a molecular weight of 158.63 g/mol. Its IUPAC name is 5-chloro-2-methoxy-1-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-2-methoxy-1-methylcyclohexa-1,3-diene
PubChem CID138465200
Molecular FormulaC8H11ClO
Molecular Weight158.63 g/mol
Exact Mass158.05
IUPAC Name5-chloro-2-methoxy-1-methylcyclohexa-1,3-diene
SMILESCOC1=C(C)CC(Cl)C=C1
InChIInChI=1S/C8H11ClO/c1-6-5-7(9)3-4-8(6)10-2/h3-4,7H,5H2,1-2H3
InChIKeyCDARHNIJUAICLB-UHFFFAOYSA-N
XLogP2.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-chloro-2-methoxy-1-methylcyclohexa-1,3-diene?
The IUPAC name of 5-chloro-2-methoxy-1-methylcyclohexa-1,3-diene (CID 138465200) is 5-chloro-2-methoxy-1-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-2-methoxy-1-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-2-methoxy-1-methylcyclohexa-1,3-diene is COC1=C(C)CC(Cl)C=C1.
What is the InChIKey of 5-chloro-2-methoxy-1-methylcyclohexa-1,3-diene?
The InChIKey is CDARHNIJUAICLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO/c1-6-5-7(9)3-4-8(6)10-2/h3-4,7H,5H2,1-2H3.
What are the key properties of 5-chloro-2-methoxy-1-methylcyclohexa-1,3-diene?
5-chloro-2-methoxy-1-methylcyclohexa-1,3-diene has a molecular weight of 158.63 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-1-methylcyclohexa-1,3-diene is sourced from PubChem (CID 138465200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).