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

C11H10BrNO3 — CID 5383921

IUPAC(E)-4-(4-bromo-2-methylanilino)-4-oxobut-2-enoic acid
SMILESCc1cc(Br)ccc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H10BrNO3/c1-7-6-8(12)2-3-9(7)13-10(14)4-5-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)/b5-4+
InChIKeyVPTIHMBAMCSGKL-SNAWJCMRSA-N
MW284.11 g/mol
LogP2.34
Rot. Bonds3

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

(E)-4-(4-bromo-2-methylanilino)-4-oxobut-2-enoic acid (PubChem CID 5383921) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is (E)-4-(4-bromo-2-methylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-bromo-2-methylanilino)-4-oxobut-2-enoic acid
PubChem CID5383921
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Name(E)-4-(4-bromo-2-methylanilino)-4-oxobut-2-enoic acid
SMILESCc1cc(Br)ccc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H10BrNO3/c1-7-6-8(12)2-3-9(7)13-10(14)4-5-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)/b5-4+
InChIKeyVPTIHMBAMCSGKL-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-(4-bromo-2-methylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(4-bromo-2-methylanilino)-4-oxobut-2-enoic acid (CID 5383921) is (E)-4-(4-bromo-2-methylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-bromo-2-methylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(4-bromo-2-methylanilino)-4-oxobut-2-enoic acid is Cc1cc(Br)ccc1NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(4-bromo-2-methylanilino)-4-oxobut-2-enoic acid?
The InChIKey is VPTIHMBAMCSGKL-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-7-6-8(12)2-3-9(7)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-(4-bromo-2-methylanilino)-4-oxobut-2-enoic acid?
(E)-4-(4-bromo-2-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-(4-bromo-2-methylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 5383921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).