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

C8H7ClO3 — CID 23634447

IUPAC2-chloro-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(Cl)=C(C)C1=O
InChIInChI=1S/C8H7ClO3/c1-4-7(9)5(10)3-6(12-2)8(4)11/h3H,1-2H3
InChIKeySXCLPOXHBILXEY-UHFFFAOYSA-N
MW186.59 g/mol
LogP1.18
Rot. Bonds1

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

2-chloro-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 23634447) has the molecular formula C8H7ClO3 and a molecular weight of 186.59 g/mol. Its IUPAC name is 2-chloro-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-chloro-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID23634447
Molecular FormulaC8H7ClO3
Molecular Weight186.59 g/mol
Exact Mass186.01
IUPAC Name2-chloro-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(Cl)=C(C)C1=O
InChIInChI=1S/C8H7ClO3/c1-4-7(9)5(10)3-6(12-2)8(4)11/h3H,1-2H3
InChIKeySXCLPOXHBILXEY-UHFFFAOYSA-N
XLogP1.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.59
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-chloro-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-chloro-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 23634447) is 2-chloro-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-chloro-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-chloro-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(Cl)=C(C)C1=O.
What is the InChIKey of 2-chloro-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is SXCLPOXHBILXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3/c1-4-7(9)5(10)3-6(12-2)8(4)11/h3H,1-2H3.
What are the key properties of 2-chloro-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-chloro-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 186.59 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 23634447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).