methyl (E)-3-(6-bromo-2-pyridinyl)prop-2-enoate

C9H8BrNO2 — CID 66524534

IUPACmethyl (E)-3-(6-bromo-2-pyridinyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(Br)n1
InChIInChI=1S/C9H8BrNO2/c1-13-9(12)6-5-7-3-2-4-8(10)11-7/h2-6H,1H3/b6-5+
InChIKeyUMLDOBIBUOKMNJ-AATRIKPKSA-N
MW242.07 g/mol
LogP2.03
Rot. Bonds2

About methyl (E)-3-(6-bromo-2-pyridinyl)prop-2-enoate

methyl (E)-3-(6-bromo-2-pyridinyl)prop-2-enoate (PubChem CID 66524534) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is methyl (E)-3-(6-bromo-2-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(6-bromo-2-pyridinyl)prop-2-enoate
PubChem CID66524534
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Namemethyl (E)-3-(6-bromo-2-pyridinyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(Br)n1
InChIInChI=1S/C9H8BrNO2/c1-13-9(12)6-5-7-3-2-4-8(10)11-7/h2-6H,1H3/b6-5+
InChIKeyUMLDOBIBUOKMNJ-AATRIKPKSA-N
XLogP2.03
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-(6-bromo-2-pyridinyl)prop-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

methyl (E)-3-(6-methoxy-2-pyridinyl)prop-2-enoate
CID 68843294
6-bromopyridin-2-amine;methyl (E)-3-(6-amino-2-pyridinyl)prop-2-enoate;methyl prop-2-enoate
CID 158853353
(E)-4-(6-bromo-2-pyridinyl)but-3-en-2-one
CID 95564177
(E)-3-(6-bromo-2-pyridinyl)-N-methoxy-N-methylprop-2-enamide
CID 118432044
methyl 3-(6-acetyl-2-pyridinyl)prop-2-enoate
CID 169479066
(E)-1,3-bis(6-bromo-2-pyridinyl)prop-2-en-1-one
CID 11462766
methyl 3-quinolin-2-ylprop-2-enoate
CID 513392
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
methyl 3-(5-amino-6-chloro-2-pyridinyl)prop-2-enoate
CID 169478728
(E)-3-(6-bromo-2-pyridinyl)prop-2-enal
CID 58201316
(6-bromo-2-pyridinyl)methylideneazanide;methanol;tungsten
CID 157026840
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(6-bromo-2-pyridinyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(6-bromo-2-pyridinyl)prop-2-enoate (CID 66524534) is methyl (E)-3-(6-bromo-2-pyridinyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(6-bromo-2-pyridinyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(6-bromo-2-pyridinyl)prop-2-enoate is COC(=O)/C=C/c1cccc(Br)n1.
What is the InChIKey of methyl (E)-3-(6-bromo-2-pyridinyl)prop-2-enoate?
The InChIKey is UMLDOBIBUOKMNJ-AATRIKPKSA-N. The full InChI is InChI=1S/C9H8BrNO2/c1-13-9(12)6-5-7-3-2-4-8(10)11-7/h2-6H,1H3/b6-5+.
What are the key properties of methyl (E)-3-(6-bromo-2-pyridinyl)prop-2-enoate?
methyl (E)-3-(6-bromo-2-pyridinyl)prop-2-enoate has a molecular weight of 242.07 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(6-bromo-2-pyridinyl)prop-2-enoate is sourced from PubChem (CID 66524534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).