2-chloro-3-methylanthracene-9,10-dione;2,3-dichloroanthracene-9,10-dione

C29H15Cl3O4 — CID 162025224

IUPAC2-chloro-3-methylanthracene-9,10-dione;2,3-dichloroanthracene-9,10-dione
SMILESCc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O.O=C1c2ccccc2C(=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C15H9ClO2.C14H6Cl2O2/c1-8-6-11-12(7-13(8)16)15(18)10-5-3-2-4-9(10)14(11)17;15-11-5-9-10(6-12(11)16)14(18)8-4-2-1-3-7(8)13(9)17/h2-7H,1H3;1-6H
InChIKeyYVGZLZGRICJDIU-UHFFFAOYSA-N
MW533.79 g/mol
LogP7.19
Rot. Bonds

About 2-chloro-3-methylanthracene-9,10-dione;2,3-dichloroanthracene-9,10-dione

2-chloro-3-methylanthracene-9,10-dione;2,3-dichloroanthracene-9,10-dione (PubChem CID 162025224) has the molecular formula C29H15Cl3O4 and a molecular weight of 533.79 g/mol. Its IUPAC name is 2-chloro-3-methylanthracene-9,10-dione;2,3-dichloroanthracene-9,10-dione.

Molecular Properties

Compound Name2-chloro-3-methylanthracene-9,10-dione;2,3-dichloroanthracene-9,10-dione
PubChem CID162025224
Molecular FormulaC29H15Cl3O4
Molecular Weight533.79 g/mol
Exact Mass532.00
IUPAC Name2-chloro-3-methylanthracene-9,10-dione;2,3-dichloroanthracene-9,10-dione
SMILESCc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O.O=C1c2ccccc2C(=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C15H9ClO2.C14H6Cl2O2/c1-8-6-11-12(7-13(8)16)15(18)10-5-3-2-4-9(10)14(11)17;15-11-5-9-10(6-12(11)16)14(18)8-4-2-1-3-7(8)13(9)17/h2-7H,1H3;1-6H
InChIKeyYVGZLZGRICJDIU-UHFFFAOYSA-N
XLogP7.19
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.79
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione
CID 158117057
anthracene-9,10-dione;propane
CID 162068050
1-amino-3-chloro-2-methylanthracene-9,10-dione
CID 20540580
2-acetyl-3-methylanthracene-9,10-dione
CID 141079935
lithium;anthracene-9,10-dione;hydride
CID 174683199
anthracene-9,10-dione;hydrofluoride
CID 172728823
CID 67824005
CID 67824005
CID 66807709
CID 66807709
anthracene-9,10-dione;methanesulfonyl chloride
CID 174964861
3-methyl-1H-benzo[g]quinoline-2,5,10-trione
CID 10130968
2,3-dimethylbenzo[g]quinoline-5,10-dione
CID 154523393
anthracene-9,10-dione;carbanide;ethane;yttrium
CID 165067148

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methylanthracene-9,10-dione;2,3-dichloroanthracene-9,10-dione?
The IUPAC name of 2-chloro-3-methylanthracene-9,10-dione;2,3-dichloroanthracene-9,10-dione (CID 162025224) is 2-chloro-3-methylanthracene-9,10-dione;2,3-dichloroanthracene-9,10-dione.
What is the SMILES notation for 2-chloro-3-methylanthracene-9,10-dione;2,3-dichloroanthracene-9,10-dione?
The canonical SMILES for 2-chloro-3-methylanthracene-9,10-dione;2,3-dichloroanthracene-9,10-dione is Cc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O.O=C1c2ccccc2C(=O)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 2-chloro-3-methylanthracene-9,10-dione;2,3-dichloroanthracene-9,10-dione?
The InChIKey is YVGZLZGRICJDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClO2.C14H6Cl2O2/c1-8-6-11-12(7-13(8)16)15(18)10-5-3-2-4-9(10)14(11)17;15-11-5-9-10(6-12(11)16)14(18)8-4-2-1-3-7(8)13(9)17/h2-7H,1H3;1-6H.
What are the key properties of 2-chloro-3-methylanthracene-9,10-dione;2,3-dichloroanthracene-9,10-dione?
2-chloro-3-methylanthracene-9,10-dione;2,3-dichloroanthracene-9,10-dione has a molecular weight of 533.79 g/mol, XLogP of 7.19, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methylanthracene-9,10-dione;2,3-dichloroanthracene-9,10-dione is sourced from PubChem (CID 162025224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).