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

C7H9ClO — CID 15501605

IUPAC1-chloro-4-methoxycyclohexa-1,4-diene
SMILESCOC1=CCC(Cl)=CC1
InChIInChI=1S/C7H9ClO/c1-9-7-4-2-6(8)3-5-7/h2,5H,3-4H2,1H3
InChIKeyVYTJRQKFUVQDLA-UHFFFAOYSA-N
MW144.60 g/mol
LogP2.43
Rot. Bonds1

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

1-chloro-4-methoxycyclohexa-1,4-diene (PubChem CID 15501605) has the molecular formula C7H9ClO and a molecular weight of 144.60 g/mol. Its IUPAC name is 1-chloro-4-methoxycyclohexa-1,4-diene.

Molecular Properties

Compound Name1-chloro-4-methoxycyclohexa-1,4-diene
PubChem CID15501605
Molecular FormulaC7H9ClO
Molecular Weight144.60 g/mol
Exact Mass144.03
IUPAC Name1-chloro-4-methoxycyclohexa-1,4-diene
SMILESCOC1=CCC(Cl)=CC1
InChIInChI=1S/C7H9ClO/c1-9-7-4-2-6(8)3-5-7/h2,5H,3-4H2,1H3
InChIKeyVYTJRQKFUVQDLA-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methoxycyclohexa-1,4-diene?
The IUPAC name of 1-chloro-4-methoxycyclohexa-1,4-diene (CID 15501605) is 1-chloro-4-methoxycyclohexa-1,4-diene.
What is the SMILES notation for 1-chloro-4-methoxycyclohexa-1,4-diene?
The canonical SMILES for 1-chloro-4-methoxycyclohexa-1,4-diene is COC1=CCC(Cl)=CC1.
What is the InChIKey of 1-chloro-4-methoxycyclohexa-1,4-diene?
The InChIKey is VYTJRQKFUVQDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO/c1-9-7-4-2-6(8)3-5-7/h2,5H,3-4H2,1H3.
What are the key properties of 1-chloro-4-methoxycyclohexa-1,4-diene?
1-chloro-4-methoxycyclohexa-1,4-diene has a molecular weight of 144.60 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methoxycyclohexa-1,4-diene is sourced from PubChem (CID 15501605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).