6-chloro-2-ethyl-5-methoxycyclohexa-1,3-diene

C9H13ClO — CID 165151816

IUPAC6-chloro-2-ethyl-5-methoxycyclohexa-1,3-diene
SMILESCCC1=CC(Cl)C(OC)C=C1
InChIInChI=1S/C9H13ClO/c1-3-7-4-5-9(11-2)8(10)6-7/h4-6,8-9H,3H2,1-2H3
InChIKeyQGIINSBQBLLQTI-UHFFFAOYSA-N
MW172.65 g/mol
LogP2.52
Rot. Bonds2

About 6-chloro-2-ethyl-5-methoxycyclohexa-1,3-diene

6-chloro-2-ethyl-5-methoxycyclohexa-1,3-diene (PubChem CID 165151816) has the molecular formula C9H13ClO and a molecular weight of 172.65 g/mol. Its IUPAC name is 6-chloro-2-ethyl-5-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name6-chloro-2-ethyl-5-methoxycyclohexa-1,3-diene
PubChem CID165151816
Molecular FormulaC9H13ClO
Molecular Weight172.65 g/mol
Exact Mass172.07
IUPAC Name6-chloro-2-ethyl-5-methoxycyclohexa-1,3-diene
SMILESCCC1=CC(Cl)C(OC)C=C1
InChIInChI=1S/C9H13ClO/c1-3-7-4-5-9(11-2)8(10)6-7/h4-6,8-9H,3H2,1-2H3
InChIKeyQGIINSBQBLLQTI-UHFFFAOYSA-N
XLogP2.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.65
LogP ≤ 52.52
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 6-chloro-2-ethyl-5-methoxycyclohexa-1,3-diene?
The IUPAC name of 6-chloro-2-ethyl-5-methoxycyclohexa-1,3-diene (CID 165151816) is 6-chloro-2-ethyl-5-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 6-chloro-2-ethyl-5-methoxycyclohexa-1,3-diene?
The canonical SMILES for 6-chloro-2-ethyl-5-methoxycyclohexa-1,3-diene is CCC1=CC(Cl)C(OC)C=C1.
What is the InChIKey of 6-chloro-2-ethyl-5-methoxycyclohexa-1,3-diene?
The InChIKey is QGIINSBQBLLQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO/c1-3-7-4-5-9(11-2)8(10)6-7/h4-6,8-9H,3H2,1-2H3.
What are the key properties of 6-chloro-2-ethyl-5-methoxycyclohexa-1,3-diene?
6-chloro-2-ethyl-5-methoxycyclohexa-1,3-diene has a molecular weight of 172.65 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-5-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 165151816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).