3,4-dichloroaniline;propanoic acid

C9H11Cl2NO2 — CID 67914619

IUPAC3,4-dichloroaniline;propanoic acid
SMILESCCC(=O)O.Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C6H5Cl2N.C3H6O2/c7-5-2-1-4(9)3-6(5)8;1-2-3(4)5/h1-3H,9H2;2H2,1H3,(H,4,5)
InChIKeyOSGXEZHGGDEXLZ-UHFFFAOYSA-N
MW236.10 g/mol
LogP3.06
Rot. Bonds1

About 3,4-dichloroaniline;propanoic acid

3,4-dichloroaniline;propanoic acid (PubChem CID 67914619) has the molecular formula C9H11Cl2NO2 and a molecular weight of 236.10 g/mol. Its IUPAC name is 3,4-dichloroaniline;propanoic acid.

Molecular Properties

Compound Name3,4-dichloroaniline;propanoic acid
PubChem CID67914619
Molecular FormulaC9H11Cl2NO2
Molecular Weight236.10 g/mol
Exact Mass235.02
IUPAC Name3,4-dichloroaniline;propanoic acid
SMILESCCC(=O)O.Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C6H5Cl2N.C3H6O2/c7-5-2-1-4(9)3-6(5)8;1-2-3(4)5/h1-3H,9H2;2H2,1H3,(H,4,5)
InChIKeyOSGXEZHGGDEXLZ-UHFFFAOYSA-N
XLogP3.06
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.10
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3,4-dichloroaniline
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CID 70417782
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CID 174872012
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CID 130664329
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CID 86092283

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloroaniline;propanoic acid?
The IUPAC name of 3,4-dichloroaniline;propanoic acid (CID 67914619) is 3,4-dichloroaniline;propanoic acid.
What is the SMILES notation for 3,4-dichloroaniline;propanoic acid?
The canonical SMILES for 3,4-dichloroaniline;propanoic acid is CCC(=O)O.Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloroaniline;propanoic acid?
The InChIKey is OSGXEZHGGDEXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2N.C3H6O2/c7-5-2-1-4(9)3-6(5)8;1-2-3(4)5/h1-3H,9H2;2H2,1H3,(H,4,5).
What are the key properties of 3,4-dichloroaniline;propanoic acid?
3,4-dichloroaniline;propanoic acid has a molecular weight of 236.10 g/mol, XLogP of 3.06, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloroaniline;propanoic acid is sourced from PubChem (CID 67914619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).