3-chloro-4,5-dimethylcyclohexa-3,5-diene-1,2-dione

C8H7ClO2 — CID 130026639

IUPAC3-chloro-4,5-dimethylcyclohexa-3,5-diene-1,2-dione
SMILESCC1=CC(=O)C(=O)C(Cl)=C1C
InChIInChI=1S/C8H7ClO2/c1-4-3-6(10)8(11)7(9)5(4)2/h3H,1-2H3
InChIKeyMZRFJELLNFKMKZ-UHFFFAOYSA-N
MW170.59 g/mol
LogP1.60
Rot. Bonds

About 3-chloro-4,5-dimethylcyclohexa-3,5-diene-1,2-dione

3-chloro-4,5-dimethylcyclohexa-3,5-diene-1,2-dione (PubChem CID 130026639) has the molecular formula C8H7ClO2 and a molecular weight of 170.59 g/mol. Its IUPAC name is 3-chloro-4,5-dimethylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-chloro-4,5-dimethylcyclohexa-3,5-diene-1,2-dione
PubChem CID130026639
Molecular FormulaC8H7ClO2
Molecular Weight170.59 g/mol
Exact Mass170.01
IUPAC Name3-chloro-4,5-dimethylcyclohexa-3,5-diene-1,2-dione
SMILESCC1=CC(=O)C(=O)C(Cl)=C1C
InChIInChI=1S/C8H7ClO2/c1-4-3-6(10)8(11)7(9)5(4)2/h3H,1-2H3
InChIKeyMZRFJELLNFKMKZ-UHFFFAOYSA-N
XLogP1.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.59
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-ethyl-5-methylcyclohexa-2,5-diene-1,4-dione
CID 134894323
2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
CID 58876314
2,3,4-trimethyl-6-methylidenecyclohexa-2,4-dien-1-one
CID 130278070
3-chloro-2-methyl-5-tridecylcyclohexa-2,5-diene-1,4-dione
CID 14066044
2,5-dimethyl-3-(2-methylbutan-2-yl)cyclohexa-2,5-diene-1,4-dione
CID 130351855
2-bromo-5-chloro-3,6-dimethylcyclohexa-2,5-diene-1,4-dione
CID 4106642
2,5-dimethyl-3-[(Z)-3-methylbut-1-enyl]cyclohexa-2,5-diene-1,4-dione
CID 166953242
4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carbaldehyde
CID 45082930
3,5-dimethyl-2-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
CID 138983622
5-chloro-8-hydroxy-2-methylnaphthalene-1,4-dione
CID 71324480
7-methyl-1H-indole-4,5-dione
CID 86043809
2,3-dimethoxy-5-methyl(513C)cyclohexa-2,5-diene-1,4-dione
CID 102024509

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,5-dimethylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-chloro-4,5-dimethylcyclohexa-3,5-diene-1,2-dione (CID 130026639) is 3-chloro-4,5-dimethylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-chloro-4,5-dimethylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-chloro-4,5-dimethylcyclohexa-3,5-diene-1,2-dione is CC1=CC(=O)C(=O)C(Cl)=C1C.
What is the InChIKey of 3-chloro-4,5-dimethylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is MZRFJELLNFKMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2/c1-4-3-6(10)8(11)7(9)5(4)2/h3H,1-2H3.
What are the key properties of 3-chloro-4,5-dimethylcyclohexa-3,5-diene-1,2-dione?
3-chloro-4,5-dimethylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 170.59 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,5-dimethylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 130026639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).