3,4-dichloroaniline

C6H5Cl2N — CID 7257

IUPAC3,4-dichloroaniline
SMILESNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
InChIKeySDYWXFYBZPNOFX-UHFFFAOYSA-N
MW162.02 g/mol
LogP2.58
Rot. Bonds

About 3,4-dichloroaniline

3,4-dichloroaniline (PubChem CID 7257) has the molecular formula C6H5Cl2N and a molecular weight of 162.02 g/mol. Its IUPAC name is 3,4-dichloroaniline.

Molecular Properties

Compound Name3,4-dichloroaniline
PubChem CID7257
Molecular FormulaC6H5Cl2N
Molecular Weight162.02 g/mol
Exact Mass160.98
IUPAC Name3,4-dichloroaniline
SMILESNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
InChIKeySDYWXFYBZPNOFX-UHFFFAOYSA-N
XLogP2.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.02
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloroaniline?
The IUPAC name of 3,4-dichloroaniline (CID 7257) is 3,4-dichloroaniline.
What is the SMILES notation for 3,4-dichloroaniline?
The canonical SMILES for 3,4-dichloroaniline is Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloroaniline?
The InChIKey is SDYWXFYBZPNOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2.
What are the key properties of 3,4-dichloroaniline?
3,4-dichloroaniline has a molecular weight of 162.02 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloroaniline is sourced from PubChem (CID 7257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).