(2E)-2-[(5-bromo-2-methoxy-4-pyridinyl)methylidene]butanoic acid

C11H12BrNO3 — CID 67445969

IUPAC(2E)-2-[(5-bromo-2-methoxy-4-pyridinyl)methylidene]butanoic acid
SMILESCC/C(=C\c1cc(OC)ncc1Br)C(=O)O
InChIInChI=1S/C11H12BrNO3/c1-3-7(11(14)15)4-8-5-10(16-2)13-6-9(8)12/h4-6H,3H2,1-2H3,(H,14,15)/b7-4+
InChIKeyHIWZOMNZBNMNMQ-QPJJXVBHSA-N
MW286.12 g/mol
LogP2.73
Rot. Bonds4

About (2E)-2-[(5-bromo-2-methoxy-4-pyridinyl)methylidene]butanoic acid

(2E)-2-[(5-bromo-2-methoxy-4-pyridinyl)methylidene]butanoic acid (PubChem CID 67445969) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is (2E)-2-[(5-bromo-2-methoxy-4-pyridinyl)methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[(5-bromo-2-methoxy-4-pyridinyl)methylidene]butanoic acid
PubChem CID67445969
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name(2E)-2-[(5-bromo-2-methoxy-4-pyridinyl)methylidene]butanoic acid
SMILESCC/C(=C\c1cc(OC)ncc1Br)C(=O)O
InChIInChI=1S/C11H12BrNO3/c1-3-7(11(14)15)4-8-5-10(16-2)13-6-9(8)12/h4-6H,3H2,1-2H3,(H,14,15)/b7-4+
InChIKeyHIWZOMNZBNMNMQ-QPJJXVBHSA-N
XLogP2.73
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2E)-2-[(5-bromo-2-methoxy-4-pyridinyl)methylidene]butanoic acid?
The IUPAC name of (2E)-2-[(5-bromo-2-methoxy-4-pyridinyl)methylidene]butanoic acid (CID 67445969) is (2E)-2-[(5-bromo-2-methoxy-4-pyridinyl)methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[(5-bromo-2-methoxy-4-pyridinyl)methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[(5-bromo-2-methoxy-4-pyridinyl)methylidene]butanoic acid is CC/C(=C\c1cc(OC)ncc1Br)C(=O)O.
What is the InChIKey of (2E)-2-[(5-bromo-2-methoxy-4-pyridinyl)methylidene]butanoic acid?
The InChIKey is HIWZOMNZBNMNMQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-3-7(11(14)15)4-8-5-10(16-2)13-6-9(8)12/h4-6H,3H2,1-2H3,(H,14,15)/b7-4+.
What are the key properties of (2E)-2-[(5-bromo-2-methoxy-4-pyridinyl)methylidene]butanoic acid?
(2E)-2-[(5-bromo-2-methoxy-4-pyridinyl)methylidene]butanoic acid has a molecular weight of 286.12 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5-bromo-2-methoxy-4-pyridinyl)methylidene]butanoic acid is sourced from PubChem (CID 67445969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).