acetic acid;3,4-dichloroaniline

C8H9Cl2NO2 — CID 70198965

IUPACacetic acid;3,4-dichloroaniline
SMILESCC(=O)O.Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C6H5Cl2N.C2H4O2/c7-5-2-1-4(9)3-6(5)8;1-2(3)4/h1-3H,9H2;1H3,(H,3,4)
InChIKeyQZCQYVPCMBZADP-UHFFFAOYSA-N
MW222.07 g/mol
LogP2.67
Rot. Bonds

About acetic acid;3,4-dichloroaniline

acetic acid;3,4-dichloroaniline (PubChem CID 70198965) has the molecular formula C8H9Cl2NO2 and a molecular weight of 222.07 g/mol. Its IUPAC name is acetic acid;3,4-dichloroaniline.

Molecular Properties

Compound Nameacetic acid;3,4-dichloroaniline
PubChem CID70198965
Molecular FormulaC8H9Cl2NO2
Molecular Weight222.07 g/mol
Exact Mass221.00
IUPAC Nameacetic acid;3,4-dichloroaniline
SMILESCC(=O)O.Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C6H5Cl2N.C2H4O2/c7-5-2-1-4(9)3-6(5)8;1-2(3)4/h1-3H,9H2;1H3,(H,3,4)
InChIKeyQZCQYVPCMBZADP-UHFFFAOYSA-N
XLogP2.67
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.07
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3,4-dichloroaniline?
The IUPAC name of acetic acid;3,4-dichloroaniline (CID 70198965) is acetic acid;3,4-dichloroaniline.
What is the SMILES notation for acetic acid;3,4-dichloroaniline?
The canonical SMILES for acetic acid;3,4-dichloroaniline is CC(=O)O.Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of acetic acid;3,4-dichloroaniline?
The InChIKey is QZCQYVPCMBZADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2N.C2H4O2/c7-5-2-1-4(9)3-6(5)8;1-2(3)4/h1-3H,9H2;1H3,(H,3,4).
What are the key properties of acetic acid;3,4-dichloroaniline?
acetic acid;3,4-dichloroaniline has a molecular weight of 222.07 g/mol, XLogP of 2.67, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3,4-dichloroaniline is sourced from PubChem (CID 70198965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).