(E)-4-(3-bromo-4-methylanilino)-4-oxobut-2-enoic acid

C11H10BrNO3 — CID 684311

IUPAC(E)-4-(3-bromo-4-methylanilino)-4-oxobut-2-enoic acid
SMILESCc1ccc(NC(=O)/C=C/C(=O)O)cc1Br
InChIInChI=1S/C11H10BrNO3/c1-7-2-3-8(6-9(7)12)13-10(14)4-5-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)/b5-4+
InChIKeyYCIRHTUJBBIMEC-SNAWJCMRSA-N
MW284.11 g/mol
LogP2.34
Rot. Bonds3

About (E)-4-(3-bromo-4-methylanilino)-4-oxobut-2-enoic acid

(E)-4-(3-bromo-4-methylanilino)-4-oxobut-2-enoic acid (PubChem CID 684311) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is (E)-4-(3-bromo-4-methylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-bromo-4-methylanilino)-4-oxobut-2-enoic acid
PubChem CID684311
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Name(E)-4-(3-bromo-4-methylanilino)-4-oxobut-2-enoic acid
SMILESCc1ccc(NC(=O)/C=C/C(=O)O)cc1Br
InChIInChI=1S/C11H10BrNO3/c1-7-2-3-8(6-9(7)12)13-10(14)4-5-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)/b5-4+
InChIKeyYCIRHTUJBBIMEC-SNAWJCMRSA-N
XLogP2.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 52.34
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-(3-bromo-4-methylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(3-bromo-4-methylanilino)-4-oxobut-2-enoic acid (CID 684311) is (E)-4-(3-bromo-4-methylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(3-bromo-4-methylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(3-bromo-4-methylanilino)-4-oxobut-2-enoic acid is Cc1ccc(NC(=O)/C=C/C(=O)O)cc1Br.
What is the InChIKey of (E)-4-(3-bromo-4-methylanilino)-4-oxobut-2-enoic acid?
The InChIKey is YCIRHTUJBBIMEC-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-7-2-3-8(6-9(7)12)13-10(14)4-5-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)/b5-4+.
What are the key properties of (E)-4-(3-bromo-4-methylanilino)-4-oxobut-2-enoic acid?
(E)-4-(3-bromo-4-methylanilino)-4-oxobut-2-enoic acid has a molecular weight of 284.11 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-bromo-4-methylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 684311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).