1-(1,6-dichlorocyclohexa-2,4-dien-1-yl)ethanone

C8H8Cl2O — CID 150946013

IUPAC1-(1,6-dichlorocyclohexa-2,4-dien-1-yl)ethanone
SMILESCC(=O)C1(Cl)C=CC=CC1Cl
InChIInChI=1S/C8H8Cl2O/c1-6(11)8(10)5-3-2-4-7(8)9/h2-5,7H,1H3
InChIKeyLJBIOPUHVBDSFC-UHFFFAOYSA-N
MW191.06 g/mol
LogP2.29
Rot. Bonds1

About 1-(1,6-dichlorocyclohexa-2,4-dien-1-yl)ethanone

1-(1,6-dichlorocyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 150946013) has the molecular formula C8H8Cl2O and a molecular weight of 191.06 g/mol. Its IUPAC name is 1-(1,6-dichlorocyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(1,6-dichlorocyclohexa-2,4-dien-1-yl)ethanone
PubChem CID150946013
Molecular FormulaC8H8Cl2O
Molecular Weight191.06 g/mol
Exact Mass190.00
IUPAC Name1-(1,6-dichlorocyclohexa-2,4-dien-1-yl)ethanone
SMILESCC(=O)C1(Cl)C=CC=CC1Cl
InChIInChI=1S/C8H8Cl2O/c1-6(11)8(10)5-3-2-4-7(8)9/h2-5,7H,1H3
InChIKeyLJBIOPUHVBDSFC-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1,6-dichlorocyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 174997196
1-(1,5-dichloro-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone
CID 152697783
5,6-dichloro-5-[(1,6-dichlorocyclohexa-2,4-dien-1-yl)disulfanyl]cyclohexa-1,3-diene
CID 175564922
6-chloro-1-methylcyclohexa-2,4-diene-1-carboxamide
CID 150992639
6-chlorocyclohexa-2,4-diene-1,1-diamine
CID 174711807
(4-acetyloxy-2,3,7-trimethoxynaphthalen-1-yl) 1,6-dichlorocyclohexa-2,4-diene-1-carboxylate
CID 67897598
(1S)-6-chloro-1-ethylcyclohexa-2,4-dien-1-ol
CID 175335226
sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate
CID 159222808
1-(1-acetylcyclopenta-2,4-dien-1-yl)ethanone
CID 15072307
bis(1-cyclopenta-2,4-dien-1-ylethanone);iron
CID 176507815
1-chloro-6-methylcyclohexa-2,4-dien-1-ol
CID 150816987
2-(6-carboxy-6-chlorocyclohexa-2,4-diene-1-carbonyl)benzoic acid
CID 67913725

Frequently Asked Questions

What is the IUPAC name of 1-(1,6-dichlorocyclohexa-2,4-dien-1-yl)ethanone?
The IUPAC name of 1-(1,6-dichlorocyclohexa-2,4-dien-1-yl)ethanone (CID 150946013) is 1-(1,6-dichlorocyclohexa-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(1,6-dichlorocyclohexa-2,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(1,6-dichlorocyclohexa-2,4-dien-1-yl)ethanone is CC(=O)C1(Cl)C=CC=CC1Cl.
What is the InChIKey of 1-(1,6-dichlorocyclohexa-2,4-dien-1-yl)ethanone?
The InChIKey is LJBIOPUHVBDSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O/c1-6(11)8(10)5-3-2-4-7(8)9/h2-5,7H,1H3.
What are the key properties of 1-(1,6-dichlorocyclohexa-2,4-dien-1-yl)ethanone?
1-(1,6-dichlorocyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 191.06 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,6-dichlorocyclohexa-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 150946013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).