2-(chloromethyl)-6-methylcyclohexa-2,5-diene-1,4-dione

C8H7ClO2 — CID 100966393

IUPAC2-(chloromethyl)-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C=C(CCl)C1=O
InChIInChI=1S/C8H7ClO2/c1-5-2-7(10)3-6(4-9)8(5)11/h2-3H,4H2,1H3
InChIKeyYMZWEKCBKOELIM-UHFFFAOYSA-N
MW170.59 g/mol
LogP1.25
Rot. Bonds1

About 2-(chloromethyl)-6-methylcyclohexa-2,5-diene-1,4-dione

2-(chloromethyl)-6-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 100966393) has the molecular formula C8H7ClO2 and a molecular weight of 170.59 g/mol. Its IUPAC name is 2-(chloromethyl)-6-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(chloromethyl)-6-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID100966393
Molecular FormulaC8H7ClO2
Molecular Weight170.59 g/mol
Exact Mass170.01
IUPAC Name2-(chloromethyl)-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C=C(CCl)C1=O
InChIInChI=1S/C8H7ClO2/c1-5-2-7(10)3-6(4-9)8(5)11/h2-3H,4H2,1H3
InChIKeyYMZWEKCBKOELIM-UHFFFAOYSA-N
XLogP1.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.59
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(chloromethyl)-6-methylcyclohexa-2,5-diene-1,4-dione (CID 100966393) is 2-(chloromethyl)-6-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(chloromethyl)-6-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(chloromethyl)-6-methylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C=C(CCl)C1=O.
What is the InChIKey of 2-(chloromethyl)-6-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is YMZWEKCBKOELIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2/c1-5-2-7(10)3-6(4-9)8(5)11/h2-3H,4H2,1H3.
What are the key properties of 2-(chloromethyl)-6-methylcyclohexa-2,5-diene-1,4-dione?
2-(chloromethyl)-6-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 170.59 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 100966393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).