2-cyanoacetic acid;3,4-dichloroaniline

C9H8Cl2N2O2 — CID 70498913

IUPAC2-cyanoacetic acid;3,4-dichloroaniline
SMILESN#CCC(=O)O.Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C6H5Cl2N.C3H3NO2/c7-5-2-1-4(9)3-6(5)8;4-2-1-3(5)6/h1-3H,9H2;1H2,(H,5,6)
InChIKeyYROBRYRVLWEECL-UHFFFAOYSA-N
MW247.08 g/mol
LogP2.56
Rot. Bonds1

About 2-cyanoacetic acid;3,4-dichloroaniline

2-cyanoacetic acid;3,4-dichloroaniline (PubChem CID 70498913) has the molecular formula C9H8Cl2N2O2 and a molecular weight of 247.08 g/mol. Its IUPAC name is 2-cyanoacetic acid;3,4-dichloroaniline.

Molecular Properties

Compound Name2-cyanoacetic acid;3,4-dichloroaniline
PubChem CID70498913
Molecular FormulaC9H8Cl2N2O2
Molecular Weight247.08 g/mol
Exact Mass246.00
IUPAC Name2-cyanoacetic acid;3,4-dichloroaniline
SMILESN#CCC(=O)O.Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C6H5Cl2N.C3H3NO2/c7-5-2-1-4(9)3-6(5)8;4-2-1-3(5)6/h1-3H,9H2;1H2,(H,5,6)
InChIKeyYROBRYRVLWEECL-UHFFFAOYSA-N
XLogP2.56
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.08
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoacetic acid;3,4-dichloroaniline?
The IUPAC name of 2-cyanoacetic acid;3,4-dichloroaniline (CID 70498913) is 2-cyanoacetic acid;3,4-dichloroaniline.
What is the SMILES notation for 2-cyanoacetic acid;3,4-dichloroaniline?
The canonical SMILES for 2-cyanoacetic acid;3,4-dichloroaniline is N#CCC(=O)O.Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-cyanoacetic acid;3,4-dichloroaniline?
The InChIKey is YROBRYRVLWEECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2N.C3H3NO2/c7-5-2-1-4(9)3-6(5)8;4-2-1-3(5)6/h1-3H,9H2;1H2,(H,5,6).
What are the key properties of 2-cyanoacetic acid;3,4-dichloroaniline?
2-cyanoacetic acid;3,4-dichloroaniline has a molecular weight of 247.08 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoacetic acid;3,4-dichloroaniline is sourced from PubChem (CID 70498913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).