methyl 3-(5-bromo-3-pyridinyl)-3-hydroxyprop-2-enoate

C9H8BrNO3 — CID 170919729

IUPACmethyl 3-(5-bromo-3-pyridinyl)-3-hydroxyprop-2-enoate
SMILESCOC(=O)C=C(O)c1cncc(Br)c1
InChIInChI=1S/C9H8BrNO3/c1-14-9(13)3-8(12)6-2-7(10)5-11-4-6/h2-5,12H,1H3
InChIKeyJFLRKZBSECBOJT-UHFFFAOYSA-N
MW258.07 g/mol
LogP1.92
Rot. Bonds2

About methyl 3-(5-bromo-3-pyridinyl)-3-hydroxyprop-2-enoate

methyl 3-(5-bromo-3-pyridinyl)-3-hydroxyprop-2-enoate (PubChem CID 170919729) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is methyl 3-(5-bromo-3-pyridinyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(5-bromo-3-pyridinyl)-3-hydroxyprop-2-enoate
PubChem CID170919729
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Namemethyl 3-(5-bromo-3-pyridinyl)-3-hydroxyprop-2-enoate
SMILESCOC(=O)C=C(O)c1cncc(Br)c1
InChIInChI=1S/C9H8BrNO3/c1-14-9(13)3-8(12)6-2-7(10)5-11-4-6/h2-5,12H,1H3
InChIKeyJFLRKZBSECBOJT-UHFFFAOYSA-N
XLogP1.92
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-(5-bromo-3-pyridinyl)-3-hydroxyprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N-methoxypyridine-3-carboxamide
CID 51279281
1-(5-bromo-3-pyridinyl)ethanone
CID 820423
bis(5-bromo-3-pyridinyl)methanone
CID 150630113
(2-bromo-4,5-dimethoxyphenyl)-(5-bromo-3-pyridinyl)methanone
CID 43338956
ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate
CID 2763056
1-(5-bromo-3-pyridinyl)-2-methylpropan-1-one
CID 20782622
methyl 4-[(5-bromo-3-pyridinyl)sulfanyl]benzoate
CID 168792201
methyl 5-bromopyridine-3-carboximidate
CID 15211508
N'-benzoyl-5-bromopyridine-3-carbohydrazide
CID 40613239
(2R)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid
CID 28979301
(2-methoxy-4-methoxycarbonylphenyl) 5-bromopyridine-3-carboxylate
CID 18076718
5-bromo-N-(4-bromo-3,5-dimethylphenyl)pyridine-3-carboxamide
CID 107574886

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromo-3-pyridinyl)-3-hydroxyprop-2-enoate?
The IUPAC name of methyl 3-(5-bromo-3-pyridinyl)-3-hydroxyprop-2-enoate (CID 170919729) is methyl 3-(5-bromo-3-pyridinyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for methyl 3-(5-bromo-3-pyridinyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for methyl 3-(5-bromo-3-pyridinyl)-3-hydroxyprop-2-enoate is COC(=O)C=C(O)c1cncc(Br)c1.
What is the InChIKey of methyl 3-(5-bromo-3-pyridinyl)-3-hydroxyprop-2-enoate?
The InChIKey is JFLRKZBSECBOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3/c1-14-9(13)3-8(12)6-2-7(10)5-11-4-6/h2-5,12H,1H3.
What are the key properties of methyl 3-(5-bromo-3-pyridinyl)-3-hydroxyprop-2-enoate?
methyl 3-(5-bromo-3-pyridinyl)-3-hydroxyprop-2-enoate has a molecular weight of 258.07 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-bromo-3-pyridinyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 170919729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).