3,4-dichloroaniline;3-oxobutanoic acid

C10H11Cl2NO3 — CID 70628865

IUPAC3,4-dichloroaniline;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C6H5Cl2N.C4H6O3/c7-5-2-1-4(9)3-6(5)8;1-3(5)2-4(6)7/h1-3H,9H2;2H2,1H3,(H,6,7)
InChIKeyBDNXQQBTDUCEHY-UHFFFAOYSA-N
MW264.11 g/mol
LogP2.63
Rot. Bonds2

About 3,4-dichloroaniline;3-oxobutanoic acid

3,4-dichloroaniline;3-oxobutanoic acid (PubChem CID 70628865) has the molecular formula C10H11Cl2NO3 and a molecular weight of 264.11 g/mol. Its IUPAC name is 3,4-dichloroaniline;3-oxobutanoic acid.

Molecular Properties

Compound Name3,4-dichloroaniline;3-oxobutanoic acid
PubChem CID70628865
Molecular FormulaC10H11Cl2NO3
Molecular Weight264.11 g/mol
Exact Mass263.01
IUPAC Name3,4-dichloroaniline;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C6H5Cl2N.C4H6O3/c7-5-2-1-4(9)3-6(5)8;1-3(5)2-4(6)7/h1-3H,9H2;2H2,1H3,(H,6,7)
InChIKeyBDNXQQBTDUCEHY-UHFFFAOYSA-N
XLogP2.63
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.11
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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;propanoic acid
CID 67914619
3,4-dichloroaniline
CID 7257
aniline;3-oxobutanoic acid
CID 67862985
cyclopropanecarboxylic acid;3,4-dichloroaniline
CID 70417782
N-[(4-amino-2-chlorophenyl)methyl]acetamide
CID 142080080
2-[(5-amino-2-chlorobenzoyl)amino]acetic acid
CID 50851078
(3,4-dichlorophenyl)methyl 3-oxobutanoate
CID 3303006
N-(4-amino-2-methylphenyl)-3,4-dichlorobenzamide
CID 16773684
3,4-dichloroaniline;1,2-xylene
CID 174872012
(5-amino-2-chlorophenyl)carbamic acid
CID 57203171
methyl 5-amino-2-chlorobenzoate
CID 5200412
5-amino-2-chloro-N-(2-methylprop-2-enyl)benzamide
CID 114614975

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloroaniline;3-oxobutanoic acid?
The IUPAC name of 3,4-dichloroaniline;3-oxobutanoic acid (CID 70628865) is 3,4-dichloroaniline;3-oxobutanoic acid.
What is the SMILES notation for 3,4-dichloroaniline;3-oxobutanoic acid?
The canonical SMILES for 3,4-dichloroaniline;3-oxobutanoic acid is CC(=O)CC(=O)O.Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloroaniline;3-oxobutanoic acid?
The InChIKey is BDNXQQBTDUCEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2N.C4H6O3/c7-5-2-1-4(9)3-6(5)8;1-3(5)2-4(6)7/h1-3H,9H2;2H2,1H3,(H,6,7).
What are the key properties of 3,4-dichloroaniline;3-oxobutanoic acid?
3,4-dichloroaniline;3-oxobutanoic acid has a molecular weight of 264.11 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloroaniline;3-oxobutanoic acid is sourced from PubChem (CID 70628865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).