2,5-dichlorocyclohepta-2,4,6-trien-1-one

C7H4Cl2O — CID 589821

IUPAC2,5-dichlorocyclohepta-2,4,6-trien-1-one
SMILESO=c1ccc(Cl)ccc1Cl
InChIInChI=1S/C7H4Cl2O/c8-5-1-3-6(9)7(10)4-2-5/h1-4H
InChIKeyMPKYYRIGUWMAMA-UHFFFAOYSA-N
MW175.01 g/mol
LogP2.35
Rot. Bonds

About 2,5-dichlorocyclohepta-2,4,6-trien-1-one

2,5-dichlorocyclohepta-2,4,6-trien-1-one (PubChem CID 589821) has the molecular formula C7H4Cl2O and a molecular weight of 175.01 g/mol. Its IUPAC name is 2,5-dichlorocyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2,5-dichlorocyclohepta-2,4,6-trien-1-one
PubChem CID589821
Molecular FormulaC7H4Cl2O
Molecular Weight175.01 g/mol
Exact Mass173.96
IUPAC Name2,5-dichlorocyclohepta-2,4,6-trien-1-one
SMILESO=c1ccc(Cl)ccc1Cl
InChIInChI=1S/C7H4Cl2O/c8-5-1-3-6(9)7(10)4-2-5/h1-4H
InChIKeyMPKYYRIGUWMAMA-UHFFFAOYSA-N
XLogP2.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.01
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichlorocyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2,5-dichlorocyclohepta-2,4,6-trien-1-one (CID 589821) is 2,5-dichlorocyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2,5-dichlorocyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2,5-dichlorocyclohepta-2,4,6-trien-1-one is O=c1ccc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichlorocyclohepta-2,4,6-trien-1-one?
The InChIKey is MPKYYRIGUWMAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2O/c8-5-1-3-6(9)7(10)4-2-5/h1-4H.
What are the key properties of 2,5-dichlorocyclohepta-2,4,6-trien-1-one?
2,5-dichlorocyclohepta-2,4,6-trien-1-one has a molecular weight of 175.01 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichlorocyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 589821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).