cyclopropanecarboxylic acid;3,4-dichloroaniline

C10H11Cl2NO2 — CID 70417782

IUPACcyclopropanecarboxylic acid;3,4-dichloroaniline
SMILESNc1ccc(Cl)c(Cl)c1.O=C(O)C1CC1
InChIInChI=1S/C6H5Cl2N.C4H6O2/c7-5-2-1-4(9)3-6(5)8;5-4(6)3-1-2-3/h1-3H,9H2;3H,1-2H2,(H,5,6)
InChIKeyRGSVWQAFXSCDNA-UHFFFAOYSA-N
MW248.11 g/mol
LogP3.06
Rot. Bonds1

About cyclopropanecarboxylic acid;3,4-dichloroaniline

cyclopropanecarboxylic acid;3,4-dichloroaniline (PubChem CID 70417782) has the molecular formula C10H11Cl2NO2 and a molecular weight of 248.11 g/mol. Its IUPAC name is cyclopropanecarboxylic acid;3,4-dichloroaniline.

Molecular Properties

Compound Namecyclopropanecarboxylic acid;3,4-dichloroaniline
PubChem CID70417782
Molecular FormulaC10H11Cl2NO2
Molecular Weight248.11 g/mol
Exact Mass247.02
IUPAC Namecyclopropanecarboxylic acid;3,4-dichloroaniline
SMILESNc1ccc(Cl)c(Cl)c1.O=C(O)C1CC1
InChIInChI=1S/C6H5Cl2N.C4H6O2/c7-5-2-1-4(9)3-6(5)8;5-4(6)3-1-2-3/h1-3H,9H2;3H,1-2H2,(H,5,6)
InChIKeyRGSVWQAFXSCDNA-UHFFFAOYSA-N
XLogP3.06
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
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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Frequently Asked Questions

What is the IUPAC name of cyclopropanecarboxylic acid;3,4-dichloroaniline?
The IUPAC name of cyclopropanecarboxylic acid;3,4-dichloroaniline (CID 70417782) is cyclopropanecarboxylic acid;3,4-dichloroaniline.
What is the SMILES notation for cyclopropanecarboxylic acid;3,4-dichloroaniline?
The canonical SMILES for cyclopropanecarboxylic acid;3,4-dichloroaniline is Nc1ccc(Cl)c(Cl)c1.O=C(O)C1CC1.
What is the InChIKey of cyclopropanecarboxylic acid;3,4-dichloroaniline?
The InChIKey is RGSVWQAFXSCDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2N.C4H6O2/c7-5-2-1-4(9)3-6(5)8;5-4(6)3-1-2-3/h1-3H,9H2;3H,1-2H2,(H,5,6).
What are the key properties of cyclopropanecarboxylic acid;3,4-dichloroaniline?
cyclopropanecarboxylic acid;3,4-dichloroaniline has a molecular weight of 248.11 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 cyclopropanecarboxylic acid;3,4-dichloroaniline is sourced from PubChem (CID 70417782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).