8-chloro-2,7-dimethylnaphthalene-1,4-dione

C12H9ClO2 — CID 10376193

IUPAC8-chloro-2,7-dimethylnaphthalene-1,4-dione
SMILESCC1=CC(=O)c2ccc(C)c(Cl)c2C1=O
InChIInChI=1S/C12H9ClO2/c1-6-3-4-8-9(14)5-7(2)12(15)10(8)11(6)13/h3-5H,1-2H3
InChIKeyYCCXVFNHLXWDSE-UHFFFAOYSA-N
MW220.66 g/mol
LogP2.97
Rot. Bonds

About 8-chloro-2,7-dimethylnaphthalene-1,4-dione

8-chloro-2,7-dimethylnaphthalene-1,4-dione (PubChem CID 10376193) has the molecular formula C12H9ClO2 and a molecular weight of 220.66 g/mol. Its IUPAC name is 8-chloro-2,7-dimethylnaphthalene-1,4-dione.

Molecular Properties

Compound Name8-chloro-2,7-dimethylnaphthalene-1,4-dione
PubChem CID10376193
Molecular FormulaC12H9ClO2
Molecular Weight220.66 g/mol
Exact Mass220.03
IUPAC Name8-chloro-2,7-dimethylnaphthalene-1,4-dione
SMILESCC1=CC(=O)c2ccc(C)c(Cl)c2C1=O
InChIInChI=1S/C12H9ClO2/c1-6-3-4-8-9(14)5-7(2)12(15)10(8)11(6)13/h3-5H,1-2H3
InChIKeyYCCXVFNHLXWDSE-UHFFFAOYSA-N
XLogP2.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2,7-dimethylnaphthalene-1,4-dione?
The IUPAC name of 8-chloro-2,7-dimethylnaphthalene-1,4-dione (CID 10376193) is 8-chloro-2,7-dimethylnaphthalene-1,4-dione.
What is the SMILES notation for 8-chloro-2,7-dimethylnaphthalene-1,4-dione?
The canonical SMILES for 8-chloro-2,7-dimethylnaphthalene-1,4-dione is CC1=CC(=O)c2ccc(C)c(Cl)c2C1=O.
What is the InChIKey of 8-chloro-2,7-dimethylnaphthalene-1,4-dione?
The InChIKey is YCCXVFNHLXWDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO2/c1-6-3-4-8-9(14)5-7(2)12(15)10(8)11(6)13/h3-5H,1-2H3.
What are the key properties of 8-chloro-2,7-dimethylnaphthalene-1,4-dione?
8-chloro-2,7-dimethylnaphthalene-1,4-dione has a molecular weight of 220.66 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2,7-dimethylnaphthalene-1,4-dione is sourced from PubChem (CID 10376193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).