2-(3,3-dichloroprop-2-enylidene)indene-1,3-dione

C12H6Cl2O2 — CID 121011303

IUPAC2-(3,3-dichloroprop-2-enylidene)indene-1,3-dione
SMILESO=C1C(=CC=C(Cl)Cl)C(=O)c2ccccc21
InChIInChI=1S/C12H6Cl2O2/c13-10(14)6-5-9-11(15)7-3-1-2-4-8(7)12(9)16/h1-6H
InChIKeyJXWSQMQTEYXDNS-UHFFFAOYSA-N
MW253.08 g/mol
LogP3.31
Rot. Bonds1

About 2-(3,3-dichloroprop-2-enylidene)indene-1,3-dione

2-(3,3-dichloroprop-2-enylidene)indene-1,3-dione (PubChem CID 121011303) has the molecular formula C12H6Cl2O2 and a molecular weight of 253.08 g/mol. Its IUPAC name is 2-(3,3-dichloroprop-2-enylidene)indene-1,3-dione.

Molecular Properties

Compound Name2-(3,3-dichloroprop-2-enylidene)indene-1,3-dione
PubChem CID121011303
Molecular FormulaC12H6Cl2O2
Molecular Weight253.08 g/mol
Exact Mass251.97
IUPAC Name2-(3,3-dichloroprop-2-enylidene)indene-1,3-dione
SMILESO=C1C(=CC=C(Cl)Cl)C(=O)c2ccccc21
InChIInChI=1S/C12H6Cl2O2/c13-10(14)6-5-9-11(15)7-3-1-2-4-8(7)12(9)16/h1-6H
InChIKeyJXWSQMQTEYXDNS-UHFFFAOYSA-N
XLogP3.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.08
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

phenanthrene-9,10-dione
CID 6763
anthracene-9,10-dione;carbonochloridic acid
CID 88712965
2-[(1E,3E)-3-chloro-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate
CID 18737723
CID 118898551
CID 118898551
ethane;bis(fluoren-9-one);methanol
CID 162250310
sodium;fluoren-9-one;hydride
CID 174594472
CID 67824005
CID 67824005
anthracene-9,10-dione;hydrofluoride
CID 172728823
CID 66807709
CID 66807709
lithium;anthracene-9,10-dione;hydride
CID 174683199
1,3-bis(hydroxymethylidene)inden-2-one
CID 71389736
methyl (3Z)-1-hydroxy-3-(3-methylbut-2-enylidene)-4-oxonaphthalene-2-carboxylate
CID 134865560

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dichloroprop-2-enylidene)indene-1,3-dione?
The IUPAC name of 2-(3,3-dichloroprop-2-enylidene)indene-1,3-dione (CID 121011303) is 2-(3,3-dichloroprop-2-enylidene)indene-1,3-dione.
What is the SMILES notation for 2-(3,3-dichloroprop-2-enylidene)indene-1,3-dione?
The canonical SMILES for 2-(3,3-dichloroprop-2-enylidene)indene-1,3-dione is O=C1C(=CC=C(Cl)Cl)C(=O)c2ccccc21.
What is the InChIKey of 2-(3,3-dichloroprop-2-enylidene)indene-1,3-dione?
The InChIKey is JXWSQMQTEYXDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2O2/c13-10(14)6-5-9-11(15)7-3-1-2-4-8(7)12(9)16/h1-6H.
What are the key properties of 2-(3,3-dichloroprop-2-enylidene)indene-1,3-dione?
2-(3,3-dichloroprop-2-enylidene)indene-1,3-dione has a molecular weight of 253.08 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dichloroprop-2-enylidene)indene-1,3-dione is sourced from PubChem (CID 121011303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).