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

C10H7Cl2NO3 — CID 44458684

IUPAC(Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
SMILESC1=CC(=C(C=C1C(=O)/C=C(/C(=O)O)\N)Cl)Cl
InChIInChI=1S/C10H7Cl2NO3/c11-6-2-1-5(3-7(6)12)9(14)4-8(13)10(15)16/h1-4H,13H2,(H,15,16)/b8-4-
InChIKeyZSRWYPGHSHDYKN-YWEYNIOJSA-N
MW260.07 g/mol
LogP2.70
Rot. Bonds3

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

(Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid (PubChem CID 44458684) has the molecular formula C10H7Cl2NO3 and a molecular weight of 260.07 g/mol. Its IUPAC name is (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
PubChem CID44458684
Molecular FormulaC10H7Cl2NO3
Molecular Weight260.07 g/mol
Exact Mass258.98
IUPAC Name(Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
SMILESC1=CC(=C(C=C1C(=O)/C=C(/C(=O)O)\N)Cl)Cl
InChIInChI=1S/C10H7Cl2NO3/c11-6-2-1-5(3-7(6)12)9(14)4-8(13)10(15)16/h1-4H,13H2,(H,15,16)/b8-4-
InChIKeyZSRWYPGHSHDYKN-YWEYNIOJSA-N
XLogP2.70
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity330

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.07
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid (CID 44458684) is (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid is C1=CC(=C(C=C1C(=O)/C=C(/C(=O)O)\N)Cl)Cl.
What is the InChIKey of (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid?
The InChIKey is ZSRWYPGHSHDYKN-YWEYNIOJSA-N. The full InChI is InChI=1S/C10H7Cl2NO3/c11-6-2-1-5(3-7(6)12)9(14)4-8(13)10(15)16/h1-4H,13H2,(H,15,16)/b8-4-.
What are the key properties of (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid?
(Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid has a molecular weight of 260.07 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 44458684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).