(2E,4E)-4-bromo-5-(dimethylamino)-2-formylpenta-2,4-dienoic acid

C8H10BrNO3 — CID 135176385

IUPAC(2E,4E)-4-bromo-5-(dimethylamino)-2-formylpenta-2,4-dienoic acid
SMILESCN(C)/C=C(Br)\C=C(/C=O)C(=O)O
InChIInChI=1S/C8H10BrNO3/c1-10(2)4-7(9)3-6(5-11)8(12)13/h3-5H,1-2H3,(H,12,13)/b6-3+,7-4+
InChIKeyHWKQNEJRWQGKND-XOKGJFMYSA-N
MW248.08 g/mol
LogP0.99
Rot. Bonds4

About (2E,4E)-4-bromo-5-(dimethylamino)-2-formylpenta-2,4-dienoic acid

(2E,4E)-4-bromo-5-(dimethylamino)-2-formylpenta-2,4-dienoic acid (PubChem CID 135176385) has the molecular formula C8H10BrNO3 and a molecular weight of 248.08 g/mol. Its IUPAC name is (2E,4E)-4-bromo-5-(dimethylamino)-2-formylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-4-bromo-5-(dimethylamino)-2-formylpenta-2,4-dienoic acid
PubChem CID135176385
Molecular FormulaC8H10BrNO3
Molecular Weight248.08 g/mol
Exact Mass246.98
IUPAC Name(2E,4E)-4-bromo-5-(dimethylamino)-2-formylpenta-2,4-dienoic acid
SMILESCN(C)/C=C(Br)\C=C(/C=O)C(=O)O
InChIInChI=1S/C8H10BrNO3/c1-10(2)4-7(9)3-6(5-11)8(12)13/h3-5H,1-2H3,(H,12,13)/b6-3+,7-4+
InChIKeyHWKQNEJRWQGKND-XOKGJFMYSA-N
XLogP0.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.08
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-bromo-5-(dimethylamino)-2-formylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-4-bromo-5-(dimethylamino)-2-formylpenta-2,4-dienoic acid (CID 135176385) is (2E,4E)-4-bromo-5-(dimethylamino)-2-formylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-4-bromo-5-(dimethylamino)-2-formylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-4-bromo-5-(dimethylamino)-2-formylpenta-2,4-dienoic acid is CN(C)/C=C(Br)\C=C(/C=O)C(=O)O.
What is the InChIKey of (2E,4E)-4-bromo-5-(dimethylamino)-2-formylpenta-2,4-dienoic acid?
The InChIKey is HWKQNEJRWQGKND-XOKGJFMYSA-N. The full InChI is InChI=1S/C8H10BrNO3/c1-10(2)4-7(9)3-6(5-11)8(12)13/h3-5H,1-2H3,(H,12,13)/b6-3+,7-4+.
What are the key properties of (2E,4E)-4-bromo-5-(dimethylamino)-2-formylpenta-2,4-dienoic acid?
(2E,4E)-4-bromo-5-(dimethylamino)-2-formylpenta-2,4-dienoic acid has a molecular weight of 248.08 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-bromo-5-(dimethylamino)-2-formylpenta-2,4-dienoic acid is sourced from PubChem (CID 135176385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).