cubane-1,2-dicarbonyl chloride

C10H6Cl2O2 — CID 15809000

IUPACcubane-1,2-dicarbonyl chloride
SMILESO=C(Cl)C12C3C4C5C3C1(C(=O)Cl)C5C42
InChIInChI=1S/C10H6Cl2O2/c11-7(13)9-3-1-2-5(3)10(9,8(12)14)6(2)4(1)9/h1-6H
InChIKeyREMMWKQERYWLJZ-UHFFFAOYSA-N
MW229.06 g/mol
LogP1.26
Rot. Bonds2

About cubane-1,2-dicarbonyl chloride

cubane-1,2-dicarbonyl chloride (PubChem CID 15809000) has the molecular formula C10H6Cl2O2 and a molecular weight of 229.06 g/mol. Its IUPAC name is cubane-1,2-dicarbonyl chloride.

Molecular Properties

Compound Namecubane-1,2-dicarbonyl chloride
PubChem CID15809000
Molecular FormulaC10H6Cl2O2
Molecular Weight229.06 g/mol
Exact Mass227.97
IUPAC Namecubane-1,2-dicarbonyl chloride
SMILESO=C(Cl)C12C3C4C5C3C1(C(=O)Cl)C5C42
InChIInChI=1S/C10H6Cl2O2/c11-7(13)9-3-1-2-5(3)10(9,8(12)14)6(2)4(1)9/h1-6H
InChIKeyREMMWKQERYWLJZ-UHFFFAOYSA-N
XLogP1.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.06
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

11,16-dihydroxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylic acid
CID 14381410
1-[(1S,4R,5R,7R,8R,11S,12R,14R)-10-acetyl-6,13-dioxaheptacyclo[7.5.0.02,11.03,8.04,10.05,7.012,14]tetradecan-9-yl]ethanone
CID 98557283
(2S,3R,5S,6R,8S,9R,11S,12R)-4,10-dioxahexacyclo[5.5.1.02,6.03,5.08,12.09,11]tridecane-3,5,9,11-tetracarbonyl chloride
CID 101057066
cubane-1-carboxylic acid;hydrochloride
CID 70462969
CID 175730085
CID 175730085
2,2-dichloro-1,3-dimethylcyclopropane-1-carbonyl chloride
CID 45081850
pentacyclo[6.6.6.02,7.09,14.015,20]icosane-1,8-dicarbonyl chloride
CID 91740061
dimethyl 11,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate
CID 14381409
[10-(hydroxymethyl)-2-heptacyclo[6.4.0.02,4.03,7.05,12.06,10.09,11]dodecanyl]methanol
CID 100946575
methyl prismane-1-carboxylate
CID 102022545
1-[(1R)-2-methoxy-7,7-dimethyl-3-oxabicyclo[4.1.0]heptan-4-yl]ethanone
CID 70591269
(2R)-oxirane-2-carbonyl chloride
CID 89298336

Frequently Asked Questions

What is the IUPAC name of cubane-1,2-dicarbonyl chloride?
The IUPAC name of cubane-1,2-dicarbonyl chloride (CID 15809000) is cubane-1,2-dicarbonyl chloride.
What is the SMILES notation for cubane-1,2-dicarbonyl chloride?
The canonical SMILES for cubane-1,2-dicarbonyl chloride is O=C(Cl)C12C3C4C5C3C1(C(=O)Cl)C5C42.
What is the InChIKey of cubane-1,2-dicarbonyl chloride?
The InChIKey is REMMWKQERYWLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2O2/c11-7(13)9-3-1-2-5(3)10(9,8(12)14)6(2)4(1)9/h1-6H.
What are the key properties of cubane-1,2-dicarbonyl chloride?
cubane-1,2-dicarbonyl chloride has a molecular weight of 229.06 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cubane-1,2-dicarbonyl chloride is sourced from PubChem (CID 15809000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).