3-chloro-2-ethyl-5-methylcyclohexa-2,5-diene-1,4-dione

C9H9ClO2 — CID 134894323

IUPAC3-chloro-2-ethyl-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCC1=C(Cl)C(=O)C(C)=CC1=O
InChIInChI=1S/C9H9ClO2/c1-3-6-7(11)4-5(2)9(12)8(6)10/h4H,3H2,1-2H3
InChIKeyXKPQPEMCVCXESU-UHFFFAOYSA-N
MW184.62 g/mol
LogP1.99
Rot. Bonds1

About 3-chloro-2-ethyl-5-methylcyclohexa-2,5-diene-1,4-dione

3-chloro-2-ethyl-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 134894323) has the molecular formula C9H9ClO2 and a molecular weight of 184.62 g/mol. Its IUPAC name is 3-chloro-2-ethyl-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-chloro-2-ethyl-5-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID134894323
Molecular FormulaC9H9ClO2
Molecular Weight184.62 g/mol
Exact Mass184.03
IUPAC Name3-chloro-2-ethyl-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCC1=C(Cl)C(=O)C(C)=CC1=O
InChIInChI=1S/C9H9ClO2/c1-3-6-7(11)4-5(2)9(12)8(6)10/h4H,3H2,1-2H3
InChIKeyXKPQPEMCVCXESU-UHFFFAOYSA-N
XLogP1.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.62
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-ethyl-5-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-chloro-2-ethyl-5-methylcyclohexa-2,5-diene-1,4-dione (CID 134894323) is 3-chloro-2-ethyl-5-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-chloro-2-ethyl-5-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-chloro-2-ethyl-5-methylcyclohexa-2,5-diene-1,4-dione is CCC1=C(Cl)C(=O)C(C)=CC1=O.
What is the InChIKey of 3-chloro-2-ethyl-5-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is XKPQPEMCVCXESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2/c1-3-6-7(11)4-5(2)9(12)8(6)10/h4H,3H2,1-2H3.
What are the key properties of 3-chloro-2-ethyl-5-methylcyclohexa-2,5-diene-1,4-dione?
3-chloro-2-ethyl-5-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 184.62 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-ethyl-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 134894323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).