(E)-4-(2,6-dichloroanilino)-2-methyl-4-oxobut-2-enoic acid

C11H9Cl2NO3 — CID 82335562

IUPAC(E)-4-(2,6-dichloroanilino)-2-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)Nc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C11H9Cl2NO3/c1-6(11(16)17)5-9(15)14-10-7(12)3-2-4-8(10)13/h2-5H,1H3,(H,14,15)(H,16,17)/b6-5+
InChIKeyLHNCMYKGPBNISA-AATRIKPKSA-N
MW274.10 g/mol
LogP2.96
Rot. Bonds3

About (E)-4-(2,6-dichloroanilino)-2-methyl-4-oxobut-2-enoic acid

(E)-4-(2,6-dichloroanilino)-2-methyl-4-oxobut-2-enoic acid (PubChem CID 82335562) has the molecular formula C11H9Cl2NO3 and a molecular weight of 274.10 g/mol. Its IUPAC name is (E)-4-(2,6-dichloroanilino)-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,6-dichloroanilino)-2-methyl-4-oxobut-2-enoic acid
PubChem CID82335562
Molecular FormulaC11H9Cl2NO3
Molecular Weight274.10 g/mol
Exact Mass273.00
IUPAC Name(E)-4-(2,6-dichloroanilino)-2-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)Nc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C11H9Cl2NO3/c1-6(11(16)17)5-9(15)14-10-7(12)3-2-4-8(10)13/h2-5H,1H3,(H,14,15)(H,16,17)/b6-5+
InChIKeyLHNCMYKGPBNISA-AATRIKPKSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,6-dichloroanilino)-2-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2,6-dichloroanilino)-2-methyl-4-oxobut-2-enoic acid (CID 82335562) is (E)-4-(2,6-dichloroanilino)-2-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2,6-dichloroanilino)-2-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2,6-dichloroanilino)-2-methyl-4-oxobut-2-enoic acid is C/C(=C\C(=O)Nc1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of (E)-4-(2,6-dichloroanilino)-2-methyl-4-oxobut-2-enoic acid?
The InChIKey is LHNCMYKGPBNISA-AATRIKPKSA-N. The full InChI is InChI=1S/C11H9Cl2NO3/c1-6(11(16)17)5-9(15)14-10-7(12)3-2-4-8(10)13/h2-5H,1H3,(H,14,15)(H,16,17)/b6-5+.
What are the key properties of (E)-4-(2,6-dichloroanilino)-2-methyl-4-oxobut-2-enoic acid?
(E)-4-(2,6-dichloroanilino)-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 274.10 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,6-dichloroanilino)-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 82335562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).