1-(3,5-dichlorocyclohexa-2,4-dien-1-yl)ethanone

C8H8Cl2O — CID 129044609

IUPAC1-(3,5-dichlorocyclohexa-2,4-dien-1-yl)ethanone
SMILESCC(=O)C1C=C(Cl)C=C(Cl)C1
InChIInChI=1S/C8H8Cl2O/c1-5(11)6-2-7(9)4-8(10)3-6/h2,4,6H,3H2,1H3
InChIKeyMVONCLVZXHBJTH-UHFFFAOYSA-N
MW191.06 g/mol
LogP2.84
Rot. Bonds1

About 1-(3,5-dichlorocyclohexa-2,4-dien-1-yl)ethanone

1-(3,5-dichlorocyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 129044609) has the molecular formula C8H8Cl2O and a molecular weight of 191.06 g/mol. Its IUPAC name is 1-(3,5-dichlorocyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,5-dichlorocyclohexa-2,4-dien-1-yl)ethanone
PubChem CID129044609
Molecular FormulaC8H8Cl2O
Molecular Weight191.06 g/mol
Exact Mass190.00
IUPAC Name1-(3,5-dichlorocyclohexa-2,4-dien-1-yl)ethanone
SMILESCC(=O)C1C=C(Cl)C=C(Cl)C1
InChIInChI=1S/C8H8Cl2O/c1-5(11)6-2-7(9)4-8(10)3-6/h2,4,6H,3H2,1H3
InChIKeyMVONCLVZXHBJTH-UHFFFAOYSA-N
XLogP2.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.06
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorocyclohexa-2,4-dien-1-yl)ethanone?
The IUPAC name of 1-(3,5-dichlorocyclohexa-2,4-dien-1-yl)ethanone (CID 129044609) is 1-(3,5-dichlorocyclohexa-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(3,5-dichlorocyclohexa-2,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(3,5-dichlorocyclohexa-2,4-dien-1-yl)ethanone is CC(=O)C1C=C(Cl)C=C(Cl)C1.
What is the InChIKey of 1-(3,5-dichlorocyclohexa-2,4-dien-1-yl)ethanone?
The InChIKey is MVONCLVZXHBJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O/c1-5(11)6-2-7(9)4-8(10)3-6/h2,4,6H,3H2,1H3.
What are the key properties of 1-(3,5-dichlorocyclohexa-2,4-dien-1-yl)ethanone?
1-(3,5-dichlorocyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 191.06 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorocyclohexa-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 129044609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).