2-(3,5-dichlorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid

C12H13Cl2NO3 — CID 55234208

IUPAC2-(3,5-dichlorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(C=O)C(C(=O)O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H13Cl2NO3/c1-7(2)15(6-16)11(12(17)18)8-3-9(13)5-10(14)4-8/h3-7,11H,1-2H3,(H,17,18)
InChIKeyCEYXCZBUQKZGIC-UHFFFAOYSA-N
MW290.15 g/mol
LogP2.99
Rot. Bonds5

About 2-(3,5-dichlorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid

2-(3,5-dichlorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid (PubChem CID 55234208) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid
PubChem CID55234208
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name2-(3,5-dichlorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(C=O)C(C(=O)O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H13Cl2NO3/c1-7(2)15(6-16)11(12(17)18)8-3-9(13)5-10(14)4-8/h3-7,11H,1-2H3,(H,17,18)
InChIKeyCEYXCZBUQKZGIC-UHFFFAOYSA-N
XLogP2.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid?
The IUPAC name of 2-(3,5-dichlorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid (CID 55234208) is 2-(3,5-dichlorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid?
The canonical SMILES for 2-(3,5-dichlorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid is CC(C)N(C=O)C(C(=O)O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-(3,5-dichlorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid?
The InChIKey is CEYXCZBUQKZGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3/c1-7(2)15(6-16)11(12(17)18)8-3-9(13)5-10(14)4-8/h3-7,11H,1-2H3,(H,17,18).
What are the key properties of 2-(3,5-dichlorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid?
2-(3,5-dichlorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid has a molecular weight of 290.15 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid is sourced from PubChem (CID 55234208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).