3-chloro-1-methoxycyclohexa-1,4-diene

C7H9ClO — CID 173278758

IUPAC3-chloro-1-methoxycyclohexa-1,4-diene
SMILESCOC1=CC(Cl)C=CC1
InChIInChI=1S/C7H9ClO/c1-9-7-4-2-3-6(8)5-7/h2-3,5-6H,4H2,1H3
InChIKeyKWRDKBKMKJUABG-UHFFFAOYSA-N
MW144.60 g/mol
LogP2.08
Rot. Bonds1

About 3-chloro-1-methoxycyclohexa-1,4-diene

3-chloro-1-methoxycyclohexa-1,4-diene (PubChem CID 173278758) has the molecular formula C7H9ClO and a molecular weight of 144.60 g/mol. Its IUPAC name is 3-chloro-1-methoxycyclohexa-1,4-diene.

Molecular Properties

Compound Name3-chloro-1-methoxycyclohexa-1,4-diene
PubChem CID173278758
Molecular FormulaC7H9ClO
Molecular Weight144.60 g/mol
Exact Mass144.03
IUPAC Name3-chloro-1-methoxycyclohexa-1,4-diene
SMILESCOC1=CC(Cl)C=CC1
InChIInChI=1S/C7H9ClO/c1-9-7-4-2-3-6(8)5-7/h2-3,5-6H,4H2,1H3
InChIKeyKWRDKBKMKJUABG-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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Chloro-5-methoxy-2-pentene
CID 5781154
1-Methoxycyclohexa-1,4-diene
CID 76156
CID 99009
CID 99009
3-Chloro-3-fluoro-1-methoxycyclohexa-1,4-diene
CID 22350988
1-Chloro-4-methoxycyclohexa-1,4-diene
CID 15501605
5-Chloro-1-methoxycyclohexa-1,3-diene
CID 22747502
1-Chloro-5-methoxycyclohexa-1,4-diene
CID 123599790
4-Chloro-2-methoxyhex-2-ene
CID 123624477
1-Butan-2-yloxy-6-chlorocyclohexa-1,4-diene
CID 124023004
(E)-1-chloro-2-methoxypent-2-ene
CID 140370247
2-(Chloromethyl)-3-prop-2-enyl-1,4-dioxine
CID 174376655
1-Chloro-2-methoxypenta-1,4-diene
CID 174996777

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-methoxycyclohexa-1,4-diene?
The IUPAC name of 3-chloro-1-methoxycyclohexa-1,4-diene (CID 173278758) is 3-chloro-1-methoxycyclohexa-1,4-diene.
What is the SMILES notation for 3-chloro-1-methoxycyclohexa-1,4-diene?
The canonical SMILES for 3-chloro-1-methoxycyclohexa-1,4-diene is COC1=CC(Cl)C=CC1.
What is the InChIKey of 3-chloro-1-methoxycyclohexa-1,4-diene?
The InChIKey is KWRDKBKMKJUABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO/c1-9-7-4-2-3-6(8)5-7/h2-3,5-6H,4H2,1H3.
What are the key properties of 3-chloro-1-methoxycyclohexa-1,4-diene?
3-chloro-1-methoxycyclohexa-1,4-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 3-chloro-1-methoxycyclohexa-1,4-diene is sourced from PubChem (CID 173278758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).