2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid

C11H9Cl2NO3 — CID 3322960

IUPAC2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
SMILESO=C(O)CNC(=O)C=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H9Cl2NO3/c12-8-3-1-7(9(13)5-8)2-4-10(15)14-6-11(16)17/h1-5H,6H2,(H,14,15)(H,16,17)
InChIKeyPEEXQSVYEIZUGT-UHFFFAOYSA-N
MW274.10 g/mol
LogP2.21
Rot. Bonds4

About 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid

2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid (PubChem CID 3322960) has the molecular formula C11H9Cl2NO3 and a molecular weight of 274.10 g/mol. Its IUPAC name is 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
PubChem CID3322960
Molecular FormulaC11H9Cl2NO3
Molecular Weight274.10 g/mol
Exact Mass273.00
IUPAC Name2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
SMILESO=C(O)CNC(=O)C=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H9Cl2NO3/c12-8-3-1-7(9(13)5-8)2-4-10(15)14-6-11(16)17/h1-5H,6H2,(H,14,15)(H,16,17)
InChIKeyPEEXQSVYEIZUGT-UHFFFAOYSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43387467
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6113892
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6166785
(E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 82335727
(E)-3-(2,4-dichlorophenyl)-N-(5-hydroxypentyl)prop-2-enamide
CID 107318451
3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 887747
N-[2-(3-chlorophenyl)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 5056399
3-(2,4-dichlorophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide
CID 77075438
(E)-3-(2,4-dichlorophenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9163694
(E)-3-(2,4-dichlorophenyl)-N-(3-hydroxypentyl)prop-2-enamide
CID 115703845
2-[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]ethoxy]propanoic acid
CID 110495196
(2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822045

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid?
The IUPAC name of 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid (CID 3322960) is 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid.
What is the SMILES notation for 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid?
The canonical SMILES for 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid is O=C(O)CNC(=O)C=Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid?
The InChIKey is PEEXQSVYEIZUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO3/c12-8-3-1-7(9(13)5-8)2-4-10(15)14-6-11(16)17/h1-5H,6H2,(H,14,15)(H,16,17).
What are the key properties of 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid?
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid has a molecular weight of 274.10 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid is sourced from PubChem (CID 3322960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).