benzene-1,2-dicarbonyl chloride;2,2-diethylpropanedioyl dichloride;oxalyl dichloride

C17H14Cl6O6 — CID 160847623

IUPACbenzene-1,2-dicarbonyl chloride;2,2-diethylpropanedioyl dichloride;oxalyl dichloride
SMILESCCC(CC)(C(=O)Cl)C(=O)Cl.O=C(Cl)C(=O)Cl.O=C(Cl)c1ccccc1C(=O)Cl
InChIInChI=1S/C8H4Cl2O2.C7H10Cl2O2.C2Cl2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12;1-3-7(4-2,5(8)10)6(9)11;3-1(5)2(4)6/h1-4H;3-4H2,1-2H3;
InChIKeySIVRDQDZIGBBQH-UHFFFAOYSA-N
MW527.01 g/mol
LogP5.29
Rot. Bonds7

About benzene-1,2-dicarbonyl chloride;2,2-diethylpropanedioyl dichloride;oxalyl dichloride

benzene-1,2-dicarbonyl chloride;2,2-diethylpropanedioyl dichloride;oxalyl dichloride (PubChem CID 160847623) has the molecular formula C17H14Cl6O6 and a molecular weight of 527.01 g/mol. Its IUPAC name is benzene-1,2-dicarbonyl chloride;2,2-diethylpropanedioyl dichloride;oxalyl dichloride.

Molecular Properties

Compound Namebenzene-1,2-dicarbonyl chloride;2,2-diethylpropanedioyl dichloride;oxalyl dichloride
PubChem CID160847623
Molecular FormulaC17H14Cl6O6
Molecular Weight527.01 g/mol
Exact Mass523.89
IUPAC Namebenzene-1,2-dicarbonyl chloride;2,2-diethylpropanedioyl dichloride;oxalyl dichloride
SMILESCCC(CC)(C(=O)Cl)C(=O)Cl.O=C(Cl)C(=O)Cl.O=C(Cl)c1ccccc1C(=O)Cl
InChIInChI=1S/C8H4Cl2O2.C7H10Cl2O2.C2Cl2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12;1-3-7(4-2,5(8)10)6(9)11;3-1(5)2(4)6/h1-4H;3-4H2,1-2H3;
InChIKeySIVRDQDZIGBBQH-UHFFFAOYSA-N
XLogP5.29
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.01
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

benzene-1,2-dicarbonyl chloride;thiohypochlorous acid
CID 172771249
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CID 141083599
2-chlorobenzoyl chloride;iron;1,2-xylene
CID 174484183
2-[(2-ethylphenoxy)methyl]benzoyl chloride
CID 19755754
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CID 174968517
1-(2-chlorophenyl)-2-(dimethylamino)-2-ethylbutan-1-one
CID 79062329
2-(2-methylpentan-3-yl)benzoyl chloride
CID 54322055
1-(2-ethylphenyl)-2,2-dimethylbutan-1-one
CID 146006575
2-butan-2-ylbenzene-1,3-dicarbonyl chloride
CID 139767662
2-fluorobenzoyl chloride
CID 9808
CID 88581432
CID 88581432

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-dicarbonyl chloride;2,2-diethylpropanedioyl dichloride;oxalyl dichloride?
The IUPAC name of benzene-1,2-dicarbonyl chloride;2,2-diethylpropanedioyl dichloride;oxalyl dichloride (CID 160847623) is benzene-1,2-dicarbonyl chloride;2,2-diethylpropanedioyl dichloride;oxalyl dichloride.
What is the SMILES notation for benzene-1,2-dicarbonyl chloride;2,2-diethylpropanedioyl dichloride;oxalyl dichloride?
The canonical SMILES for benzene-1,2-dicarbonyl chloride;2,2-diethylpropanedioyl dichloride;oxalyl dichloride is CCC(CC)(C(=O)Cl)C(=O)Cl.O=C(Cl)C(=O)Cl.O=C(Cl)c1ccccc1C(=O)Cl.
What is the InChIKey of benzene-1,2-dicarbonyl chloride;2,2-diethylpropanedioyl dichloride;oxalyl dichloride?
The InChIKey is SIVRDQDZIGBBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2O2.C7H10Cl2O2.C2Cl2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12;1-3-7(4-2,5(8)10)6(9)11;3-1(5)2(4)6/h1-4H;3-4H2,1-2H3;.
What are the key properties of benzene-1,2-dicarbonyl chloride;2,2-diethylpropanedioyl dichloride;oxalyl dichloride?
benzene-1,2-dicarbonyl chloride;2,2-diethylpropanedioyl dichloride;oxalyl dichloride has a molecular weight of 527.01 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-dicarbonyl chloride;2,2-diethylpropanedioyl dichloride;oxalyl dichloride is sourced from PubChem (CID 160847623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).