2-chloro-4-ethoxy-4-methoxycyclohexa-2,5-dien-1-one

C9H11ClO3 — CID 11264146

IUPAC2-chloro-4-ethoxy-4-methoxycyclohexa-2,5-dien-1-one
SMILESCCOC1(OC)C=CC(=O)C(Cl)=C1
InChIInChI=1S/C9H11ClO3/c1-3-13-9(12-2)5-4-8(11)7(10)6-9/h4-6H,3H2,1-2H3
InChIKeyOZQZKJBYJATCGU-UHFFFAOYSA-N
MW202.64 g/mol
LogP1.63
Rot. Bonds3

About 2-chloro-4-ethoxy-4-methoxycyclohexa-2,5-dien-1-one

2-chloro-4-ethoxy-4-methoxycyclohexa-2,5-dien-1-one (PubChem CID 11264146) has the molecular formula C9H11ClO3 and a molecular weight of 202.64 g/mol. Its IUPAC name is 2-chloro-4-ethoxy-4-methoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-chloro-4-ethoxy-4-methoxycyclohexa-2,5-dien-1-one
PubChem CID11264146
Molecular FormulaC9H11ClO3
Molecular Weight202.64 g/mol
Exact Mass202.04
IUPAC Name2-chloro-4-ethoxy-4-methoxycyclohexa-2,5-dien-1-one
SMILESCCOC1(OC)C=CC(=O)C(Cl)=C1
InChIInChI=1S/C9H11ClO3/c1-3-13-9(12-2)5-4-8(11)7(10)6-9/h4-6H,3H2,1-2H3
InChIKeyOZQZKJBYJATCGU-UHFFFAOYSA-N
XLogP1.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 12153806
4-Methoxy-4-[(propan-2-yl)oxy]cyclohexa-2,5-dien-1-one
CID 12935901
3-Chloro-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 14149166
4-Ethoxy-4-methoxycyclohexa-2,5-dien-1-one
CID 12935899
4-Methoxy-4-propoxycyclohexa-2,5-dien-1-one
CID 12935900
4,4-Diethoxycyclohexa-2,5-dien-1-one
CID 12935912
2,3-Dichloro-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 118664274
2,5-Dichloro-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 129115938
2-Chloro-4-methoxy-4-propoxycyclohexa-2,5-dien-1-one
CID 141735903
2-Chloro-4-methoxy-4-propan-2-yloxycyclohexa-2,5-dien-1-one
CID 141735904
4-Methoxy-4-prop-2-enoxycyclohexa-2,5-dien-1-one
CID 10997630
4-(2-Chloroethoxy)-4-methoxycyclohexa-2,5-dien-1-one
CID 21580194

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethoxy-4-methoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 2-chloro-4-ethoxy-4-methoxycyclohexa-2,5-dien-1-one (CID 11264146) is 2-chloro-4-ethoxy-4-methoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-chloro-4-ethoxy-4-methoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-chloro-4-ethoxy-4-methoxycyclohexa-2,5-dien-1-one is CCOC1(OC)C=CC(=O)C(Cl)=C1.
What is the InChIKey of 2-chloro-4-ethoxy-4-methoxycyclohexa-2,5-dien-1-one?
The InChIKey is OZQZKJBYJATCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3/c1-3-13-9(12-2)5-4-8(11)7(10)6-9/h4-6H,3H2,1-2H3.
What are the key properties of 2-chloro-4-ethoxy-4-methoxycyclohexa-2,5-dien-1-one?
2-chloro-4-ethoxy-4-methoxycyclohexa-2,5-dien-1-one has a molecular weight of 202.64 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethoxy-4-methoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 11264146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).