aniline;2-ethylbutanedioyl dichloride

C12H15Cl2NO2 — CID 158194303

IUPACaniline;2-ethylbutanedioyl dichloride
SMILESCCC(CC(=O)Cl)C(=O)Cl.Nc1ccccc1
InChIInChI=1S/C6H8Cl2O2.C6H7N/c1-2-4(6(8)10)3-5(7)9;7-6-4-2-1-3-5-6/h4H,2-3H2,1H3;1-5H,7H2
InChIKeyGADOWKCKCVZOSI-UHFFFAOYSA-N
MW276.16 g/mol
LogP3.20
Rot. Bonds4

About aniline;2-ethylbutanedioyl dichloride

aniline;2-ethylbutanedioyl dichloride (PubChem CID 158194303) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is aniline;2-ethylbutanedioyl dichloride.

Molecular Properties

Compound Nameaniline;2-ethylbutanedioyl dichloride
PubChem CID158194303
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Nameaniline;2-ethylbutanedioyl dichloride
SMILESCCC(CC(=O)Cl)C(=O)Cl.Nc1ccccc1
InChIInChI=1S/C6H8Cl2O2.C6H7N/c1-2-4(6(8)10)3-5(7)9;7-6-4-2-1-3-5-6/h4H,2-3H2,1H3;1-5H,7H2
InChIKeyGADOWKCKCVZOSI-UHFFFAOYSA-N
XLogP3.20
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aniline;2-ethylbutanedioyl dichloride?
The IUPAC name of aniline;2-ethylbutanedioyl dichloride (CID 158194303) is aniline;2-ethylbutanedioyl dichloride.
What is the SMILES notation for aniline;2-ethylbutanedioyl dichloride?
The canonical SMILES for aniline;2-ethylbutanedioyl dichloride is CCC(CC(=O)Cl)C(=O)Cl.Nc1ccccc1.
What is the InChIKey of aniline;2-ethylbutanedioyl dichloride?
The InChIKey is GADOWKCKCVZOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl2O2.C6H7N/c1-2-4(6(8)10)3-5(7)9;7-6-4-2-1-3-5-6/h4H,2-3H2,1H3;1-5H,7H2.
What are the key properties of aniline;2-ethylbutanedioyl dichloride?
aniline;2-ethylbutanedioyl dichloride has a molecular weight of 276.16 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;2-ethylbutanedioyl dichloride is sourced from PubChem (CID 158194303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).