2,3-bis(chloromethyl)-5-methylnaphthalene-1,4-dione

C13H10Cl2O2 — CID 125480132

IUPAC2,3-bis(chloromethyl)-5-methylnaphthalene-1,4-dione
SMILESCc1cccc2c1C(=O)C(CCl)=C(CCl)C2=O
InChIInChI=1S/C13H10Cl2O2/c1-7-3-2-4-8-11(7)13(17)10(6-15)9(5-14)12(8)16/h2-4H,5-6H2,1H3
InChIKeyWAPRTZDPCUGCNK-UHFFFAOYSA-N
MW269.13 g/mol
LogP3.15
Rot. Bonds2

About 2,3-bis(chloromethyl)-5-methylnaphthalene-1,4-dione

2,3-bis(chloromethyl)-5-methylnaphthalene-1,4-dione (PubChem CID 125480132) has the molecular formula C13H10Cl2O2 and a molecular weight of 269.13 g/mol. Its IUPAC name is 2,3-bis(chloromethyl)-5-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2,3-bis(chloromethyl)-5-methylnaphthalene-1,4-dione
PubChem CID125480132
Molecular FormulaC13H10Cl2O2
Molecular Weight269.13 g/mol
Exact Mass268.01
IUPAC Name2,3-bis(chloromethyl)-5-methylnaphthalene-1,4-dione
SMILESCc1cccc2c1C(=O)C(CCl)=C(CCl)C2=O
InChIInChI=1S/C13H10Cl2O2/c1-7-3-2-4-8-11(7)13(17)10(6-15)9(5-14)12(8)16/h2-4H,5-6H2,1H3
InChIKeyWAPRTZDPCUGCNK-UHFFFAOYSA-N
XLogP3.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 53.15
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'}

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Related Compounds

anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797
2,3-dibromo-5-methylnaphthalene-1,4-dione
CID 11759292
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
5-methyl-9,10-dioxoanthracene-1-sulfonic acid
CID 89441677
2-(chloromethyl)-3-methyl-4-methylidenenaphthalen-1-one
CID 89341383
5-chloro-1,4-dimethylanthracene-9,10-dione
CID 141467229
8-methyl-1-methylideneisoquinoline-3,4-dione
CID 155448876
1,7-dimethylphenanthrene-9,10-dione;ethane
CID 54539649
1,5-dimethylbenzo[f]indazole-4,9-dione
CID 501286
3-dodecyl-4-hydroxy-8-methylnaphthalene-1,2-dione
CID 21325238
2-hydroxy-5-methylfluoren-9-one
CID 82579449
1-aminoanthracene-9,10-dione;dichloromethane
CID 160969534

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(chloromethyl)-5-methylnaphthalene-1,4-dione?
The IUPAC name of 2,3-bis(chloromethyl)-5-methylnaphthalene-1,4-dione (CID 125480132) is 2,3-bis(chloromethyl)-5-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2,3-bis(chloromethyl)-5-methylnaphthalene-1,4-dione?
The canonical SMILES for 2,3-bis(chloromethyl)-5-methylnaphthalene-1,4-dione is Cc1cccc2c1C(=O)C(CCl)=C(CCl)C2=O.
What is the InChIKey of 2,3-bis(chloromethyl)-5-methylnaphthalene-1,4-dione?
The InChIKey is WAPRTZDPCUGCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O2/c1-7-3-2-4-8-11(7)13(17)10(6-15)9(5-14)12(8)16/h2-4H,5-6H2,1H3.
What are the key properties of 2,3-bis(chloromethyl)-5-methylnaphthalene-1,4-dione?
2,3-bis(chloromethyl)-5-methylnaphthalene-1,4-dione has a molecular weight of 269.13 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(chloromethyl)-5-methylnaphthalene-1,4-dione is sourced from PubChem (CID 125480132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).