2-(4-amino-3,5-dichlorophenyl)-2-oxoacetaldehyde;hydrate

C8H7Cl2NO3 — CID 20521529

IUPAC2-(4-amino-3,5-dichlorophenyl)-2-oxoacetaldehyde;hydrate
SMILESNc1c(Cl)cc(C(=O)C=O)cc1Cl.O
InChIInChI=1S/C8H5Cl2NO2.H2O/c9-5-1-4(7(13)3-12)2-6(10)8(5)11;/h1-3H,11H2;1H2
InChIKeySAFBWLLTIPIZTP-UHFFFAOYSA-N
MW236.05 g/mol
LogP1.13
Rot. Bonds2

About 2-(4-amino-3,5-dichlorophenyl)-2-oxoacetaldehyde;hydrate

2-(4-amino-3,5-dichlorophenyl)-2-oxoacetaldehyde;hydrate (PubChem CID 20521529) has the molecular formula C8H7Cl2NO3 and a molecular weight of 236.05 g/mol. Its IUPAC name is 2-(4-amino-3,5-dichlorophenyl)-2-oxoacetaldehyde;hydrate.

Molecular Properties

Compound Name2-(4-amino-3,5-dichlorophenyl)-2-oxoacetaldehyde;hydrate
PubChem CID20521529
Molecular FormulaC8H7Cl2NO3
Molecular Weight236.05 g/mol
Exact Mass234.98
IUPAC Name2-(4-amino-3,5-dichlorophenyl)-2-oxoacetaldehyde;hydrate
SMILESNc1c(Cl)cc(C(=O)C=O)cc1Cl.O
InChIInChI=1S/C8H5Cl2NO2.H2O/c9-5-1-4(7(13)3-12)2-6(10)8(5)11;/h1-3H,11H2;1H2
InChIKeySAFBWLLTIPIZTP-UHFFFAOYSA-N
XLogP1.13
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.05
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3,5-dichlorophenyl)-2-oxoacetaldehyde;hydrate?
The IUPAC name of 2-(4-amino-3,5-dichlorophenyl)-2-oxoacetaldehyde;hydrate (CID 20521529) is 2-(4-amino-3,5-dichlorophenyl)-2-oxoacetaldehyde;hydrate.
What is the SMILES notation for 2-(4-amino-3,5-dichlorophenyl)-2-oxoacetaldehyde;hydrate?
The canonical SMILES for 2-(4-amino-3,5-dichlorophenyl)-2-oxoacetaldehyde;hydrate is Nc1c(Cl)cc(C(=O)C=O)cc1Cl.O.
What is the InChIKey of 2-(4-amino-3,5-dichlorophenyl)-2-oxoacetaldehyde;hydrate?
The InChIKey is SAFBWLLTIPIZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO2.H2O/c9-5-1-4(7(13)3-12)2-6(10)8(5)11;/h1-3H,11H2;1H2.
What are the key properties of 2-(4-amino-3,5-dichlorophenyl)-2-oxoacetaldehyde;hydrate?
2-(4-amino-3,5-dichlorophenyl)-2-oxoacetaldehyde;hydrate has a molecular weight of 236.05 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3,5-dichlorophenyl)-2-oxoacetaldehyde;hydrate is sourced from PubChem (CID 20521529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).