(E)-2-amino-4-(2,3-dichlorophenyl)-4-oxobut-2-enoic acid

C10H7Cl2NO3 — CID 10563257

IUPAC(E)-2-amino-4-(2,3-dichlorophenyl)-4-oxobut-2-enoic acid
SMILESN/C(=C/C(=O)c1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C10H7Cl2NO3/c11-6-3-1-2-5(9(6)12)8(14)4-7(13)10(15)16/h1-4H,13H2,(H,15,16)/b7-4+
InChIKeyIQOZQFQDOWCGJA-QPJJXVBHSA-N
MW260.08 g/mol
LogP2.10
Rot. Bonds3

About (E)-2-amino-4-(2,3-dichlorophenyl)-4-oxobut-2-enoic acid

(E)-2-amino-4-(2,3-dichlorophenyl)-4-oxobut-2-enoic acid (PubChem CID 10563257) has the molecular formula C10H7Cl2NO3 and a molecular weight of 260.08 g/mol. Its IUPAC name is (E)-2-amino-4-(2,3-dichlorophenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-4-(2,3-dichlorophenyl)-4-oxobut-2-enoic acid
PubChem CID10563257
Molecular FormulaC10H7Cl2NO3
Molecular Weight260.08 g/mol
Exact Mass258.98
IUPAC Name(E)-2-amino-4-(2,3-dichlorophenyl)-4-oxobut-2-enoic acid
SMILESN/C(=C/C(=O)c1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C10H7Cl2NO3/c11-6-3-1-2-5(9(6)12)8(14)4-7(13)10(15)16/h1-4H,13H2,(H,15,16)/b7-4+
InChIKeyIQOZQFQDOWCGJA-QPJJXVBHSA-N
XLogP2.10
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.08
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-amino-2-(2,3-dichlorophenyl)-4-oxobut-2-enoic acid
CID 19910847
2,3-dichlorobenzamide;hydron
CID 69226563
(Z)-4-(2,3-dichlorophenyl)-4-hydroxybut-3-en-2-one
CID 58913668
4-(2,3-dichlorophenyl)-4-hydroxybut-3-en-2-one
CID 69381328
(Z)-4-amino-2-(2-chlorophenyl)-4-oxobut-2-enoic acid
CID 160713890
2,3-dichloro-N-sulfanyloxybenzamide
CID 173416374
(2,3-dichlorobenzoyl) 2,3-dichlorobenzoate
CID 20714991
1,2-bis(2-chlorophenyl)ethane-1,2-dione;1-(2,3-dichlorophenyl)-2-phenylethane-1,2-dione
CID 69255292
2-amino-3-(2,3-dichlorophenyl)-2-methyl-3-oxopropanoic acid
CID 68607874
2-[(2,3-dichlorobenzoyl)amino]propanediamide
CID 25465611
2,3-dichloro-N-phenylbenzamide
CID 7732866
1-(2,3-dichlorophenyl)propan-1-one
CID 22173184

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-4-(2,3-dichlorophenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-2-amino-4-(2,3-dichlorophenyl)-4-oxobut-2-enoic acid (CID 10563257) is (E)-2-amino-4-(2,3-dichlorophenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-2-amino-4-(2,3-dichlorophenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-2-amino-4-(2,3-dichlorophenyl)-4-oxobut-2-enoic acid is N/C(=C/C(=O)c1cccc(Cl)c1Cl)C(=O)O.
What is the InChIKey of (E)-2-amino-4-(2,3-dichlorophenyl)-4-oxobut-2-enoic acid?
The InChIKey is IQOZQFQDOWCGJA-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H7Cl2NO3/c11-6-3-1-2-5(9(6)12)8(14)4-7(13)10(15)16/h1-4H,13H2,(H,15,16)/b7-4+.
What are the key properties of (E)-2-amino-4-(2,3-dichlorophenyl)-4-oxobut-2-enoic acid?
(E)-2-amino-4-(2,3-dichlorophenyl)-4-oxobut-2-enoic acid has a molecular weight of 260.08 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-4-(2,3-dichlorophenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 10563257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).