bis(3,4-dichloroaniline);propanedioic acid

C15H14Cl4N2O4 — CID 67822400

IUPACbis(3,4-dichloroaniline);propanedioic acid
SMILESNc1ccc(Cl)c(Cl)c1.Nc1ccc(Cl)c(Cl)c1.O=C(O)CC(=O)O
InChIInChI=1S/2C6H5Cl2N.C3H4O4/c2*7-5-2-1-4(9)3-6(5)8;4-2(5)1-3(6)7/h2*1-3H,9H2;1H2,(H,4,5)(H,6,7)
InChIKeyTZAIEIDNIBFDTP-UHFFFAOYSA-N
MW428.10 g/mol
LogP4.70
Rot. Bonds2

About bis(3,4-dichloroaniline);propanedioic acid

bis(3,4-dichloroaniline);propanedioic acid (PubChem CID 67822400) has the molecular formula C15H14Cl4N2O4 and a molecular weight of 428.10 g/mol. Its IUPAC name is bis(3,4-dichloroaniline);propanedioic acid.

Molecular Properties

Compound Namebis(3,4-dichloroaniline);propanedioic acid
PubChem CID67822400
Molecular FormulaC15H14Cl4N2O4
Molecular Weight428.10 g/mol
Exact Mass425.97
IUPAC Namebis(3,4-dichloroaniline);propanedioic acid
SMILESNc1ccc(Cl)c(Cl)c1.Nc1ccc(Cl)c(Cl)c1.O=C(O)CC(=O)O
InChIInChI=1S/2C6H5Cl2N.C3H4O4/c2*7-5-2-1-4(9)3-6(5)8;4-2(5)1-3(6)7/h2*1-3H,9H2;1H2,(H,4,5)(H,6,7)
InChIKeyTZAIEIDNIBFDTP-UHFFFAOYSA-N
XLogP4.70
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.10
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,4-Dichloroaniline;1,2-dichloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid
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4-Chloroanilinium 2-carboxyacetate
CID 139083997
3,4-Dichloroaniline;propanoic acid
CID 67914619
3-Chloropropanoic acid;3,4-dichloroaniline
CID 68146360
Acetic acid;3,4-dichloroaniline
CID 70198965
3,4-Dichloroaniline;2-methylprop-2-enoic acid
CID 70417764
Cyclopropanecarboxylic acid;3,4-dichloroaniline
CID 70417782
2-Cyanoacetic acid;3,4-dichloroaniline
CID 70498913
3,4-Dichloroaniline;3-oxobutanoic acid
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Bis((3,4-dichlorophenyl)azanium);oxalate
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Frequently Asked Questions

What is the IUPAC name of bis(3,4-dichloroaniline);propanedioic acid?
The IUPAC name of bis(3,4-dichloroaniline);propanedioic acid (CID 67822400) is bis(3,4-dichloroaniline);propanedioic acid.
What is the SMILES notation for bis(3,4-dichloroaniline);propanedioic acid?
The canonical SMILES for bis(3,4-dichloroaniline);propanedioic acid is Nc1ccc(Cl)c(Cl)c1.Nc1ccc(Cl)c(Cl)c1.O=C(O)CC(=O)O.
What is the InChIKey of bis(3,4-dichloroaniline);propanedioic acid?
The InChIKey is TZAIEIDNIBFDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5Cl2N.C3H4O4/c2*7-5-2-1-4(9)3-6(5)8;4-2(5)1-3(6)7/h2*1-3H,9H2;1H2,(H,4,5)(H,6,7).
What are the key properties of bis(3,4-dichloroaniline);propanedioic acid?
bis(3,4-dichloroaniline);propanedioic acid has a molecular weight of 428.10 g/mol, XLogP of 4.70, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4-dichloroaniline);propanedioic acid is sourced from PubChem (CID 67822400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).