5-chloro-1-methoxycyclohexa-1,3-diene

C7H9ClO — CID 22747502

IUPAC5-chloro-1-methoxycyclohexa-1,3-diene
SMILESCOC1=CC=CC(Cl)C1
InChIInChI=1S/C7H9ClO/c1-9-7-4-2-3-6(8)5-7/h2-4,6H,5H2,1H3
InChIKeyNIWSUJCAWITGFY-UHFFFAOYSA-N
MW144.60 g/mol
LogP2.08
Rot. Bonds1

About 5-chloro-1-methoxycyclohexa-1,3-diene

5-chloro-1-methoxycyclohexa-1,3-diene (PubChem CID 22747502) has the molecular formula C7H9ClO and a molecular weight of 144.60 g/mol. Its IUPAC name is 5-chloro-1-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-1-methoxycyclohexa-1,3-diene
PubChem CID22747502
Molecular FormulaC7H9ClO
Molecular Weight144.60 g/mol
Exact Mass144.03
IUPAC Name5-chloro-1-methoxycyclohexa-1,3-diene
SMILESCOC1=CC=CC(Cl)C1
InChIInChI=1S/C7H9ClO/c1-9-7-4-2-3-6(8)5-7/h2-4,6H,5H2,1H3
InChIKeyNIWSUJCAWITGFY-UHFFFAOYSA-N
XLogP2.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.60
LogP ≤ 52.08
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-1-methoxycyclohexa-1,3-diene?
The IUPAC name of 5-chloro-1-methoxycyclohexa-1,3-diene (CID 22747502) is 5-chloro-1-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-1-methoxycyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-1-methoxycyclohexa-1,3-diene is COC1=CC=CC(Cl)C1.
What is the InChIKey of 5-chloro-1-methoxycyclohexa-1,3-diene?
The InChIKey is NIWSUJCAWITGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO/c1-9-7-4-2-3-6(8)5-7/h2-4,6H,5H2,1H3.
What are the key properties of 5-chloro-1-methoxycyclohexa-1,3-diene?
5-chloro-1-methoxycyclohexa-1,3-diene has a molecular weight of 144.60 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 22747502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).