(E)-4-(2-amino-5-bromo-3-pyridinyl)but-3-en-2-one

C9H9BrN2O — CID 144971601

IUPAC(E)-4-(2-amino-5-bromo-3-pyridinyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cc(Br)cnc1N
InChIInChI=1S/C9H9BrN2O/c1-6(13)2-3-7-4-8(10)5-12-9(7)11/h2-5H,1H3,(H2,11,12)/b3-2+
InChIKeyHDFLBDLVYMNIIP-NSCUHMNNSA-N
MW241.09 g/mol
LogP2.03
Rot. Bonds2

About (E)-4-(2-amino-5-bromo-3-pyridinyl)but-3-en-2-one

(E)-4-(2-amino-5-bromo-3-pyridinyl)but-3-en-2-one (PubChem CID 144971601) has the molecular formula C9H9BrN2O and a molecular weight of 241.09 g/mol. Its IUPAC name is (E)-4-(2-amino-5-bromo-3-pyridinyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2-amino-5-bromo-3-pyridinyl)but-3-en-2-one
PubChem CID144971601
Molecular FormulaC9H9BrN2O
Molecular Weight241.09 g/mol
Exact Mass239.99
IUPAC Name(E)-4-(2-amino-5-bromo-3-pyridinyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cc(Br)cnc1N
InChIInChI=1S/C9H9BrN2O/c1-6(13)2-3-7-4-8(10)5-12-9(7)11/h2-5H,1H3,(H2,11,12)/b3-2+
InChIKeyHDFLBDLVYMNIIP-NSCUHMNNSA-N
XLogP2.03
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.09
LogP ≤ 52.03
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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Related Compounds

6-Amino-5-bromopyridine-3-carbonitrile
CID 1491250
2-Amino-5-bromo-4-methylpyridine
CID 817695
(2E)-N-(5-bromopyridin-2-yl)-3-phenylprop-2-enamide
CID 691129
2-Amino-5-bromo-3-methylpyridine
CID 137934
2-Amino-3-bromo-5-methylpyridine
CID 519380
3-Bromo-5-(trifluoromethyl)pyridin-2-amine
CID 13064155
2-Acetamido-5-bromo-4-methylpyridine
CID 15179563
5-Bromo-3-(trifluoromethyl)pyridin-2-amine
CID 20525383
2-Amino-5-bromo-3-pyridinecarbaldehyde
CID 24213792
2-Amino-5-bromopyridine-3-carbonitrile
CID 24229199
2-Acetylamino-5-bromo-3-methylpyridine
CID 901948
2-Acetylamino-3-bromo-5-methylpyridine
CID 15179564

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-amino-5-bromo-3-pyridinyl)but-3-en-2-one?
The IUPAC name of (E)-4-(2-amino-5-bromo-3-pyridinyl)but-3-en-2-one (CID 144971601) is (E)-4-(2-amino-5-bromo-3-pyridinyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(2-amino-5-bromo-3-pyridinyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(2-amino-5-bromo-3-pyridinyl)but-3-en-2-one is CC(=O)/C=C/c1cc(Br)cnc1N.
What is the InChIKey of (E)-4-(2-amino-5-bromo-3-pyridinyl)but-3-en-2-one?
The InChIKey is HDFLBDLVYMNIIP-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H9BrN2O/c1-6(13)2-3-7-4-8(10)5-12-9(7)11/h2-5H,1H3,(H2,11,12)/b3-2+.
What are the key properties of (E)-4-(2-amino-5-bromo-3-pyridinyl)but-3-en-2-one?
(E)-4-(2-amino-5-bromo-3-pyridinyl)but-3-en-2-one has a molecular weight of 241.09 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-amino-5-bromo-3-pyridinyl)but-3-en-2-one is sourced from PubChem (CID 144971601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).