methyl 3-(2-bromo-4-pyridinyl)prop-2-enoate

C9H8BrNO2 — CID 169479763

IUPACmethyl 3-(2-bromo-4-pyridinyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccnc(Br)c1
InChIInChI=1S/C9H8BrNO2/c1-13-9(12)3-2-7-4-5-11-8(10)6-7/h2-6H,1H3
InChIKeyRHCOHFHWMIHXJU-UHFFFAOYSA-N
MW242.07 g/mol
LogP2.03
Rot. Bonds2

About methyl 3-(2-bromo-4-pyridinyl)prop-2-enoate

methyl 3-(2-bromo-4-pyridinyl)prop-2-enoate (PubChem CID 169479763) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is methyl 3-(2-bromo-4-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2-bromo-4-pyridinyl)prop-2-enoate
PubChem CID169479763
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Namemethyl 3-(2-bromo-4-pyridinyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccnc(Br)c1
InChIInChI=1S/C9H8BrNO2/c1-13-9(12)3-2-7-4-5-11-8(10)6-7/h2-6H,1H3
InChIKeyRHCOHFHWMIHXJU-UHFFFAOYSA-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'}

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Related Compounds

methyl 3-(2-fluoro-4-pyridinyl)prop-2-enoate
CID 169478658
methyl (E)-3-(2-fluoro-4-pyridinyl)prop-2-enoate
CID 137495309
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
methyl (E)-3-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]prop-2-enoate
CID 101358930
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate
CID 12641155
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
3-(2-bromo-4-pyridinyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 171151926
methyl 3-(4-chloroquinolin-7-yl)prop-2-enoate
CID 169479536
methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate
CID 139611465
ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 142213169
methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54338609

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromo-4-pyridinyl)prop-2-enoate?
The IUPAC name of methyl 3-(2-bromo-4-pyridinyl)prop-2-enoate (CID 169479763) is methyl 3-(2-bromo-4-pyridinyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(2-bromo-4-pyridinyl)prop-2-enoate?
The canonical SMILES for methyl 3-(2-bromo-4-pyridinyl)prop-2-enoate is COC(=O)C=Cc1ccnc(Br)c1.
What is the InChIKey of methyl 3-(2-bromo-4-pyridinyl)prop-2-enoate?
The InChIKey is RHCOHFHWMIHXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2/c1-13-9(12)3-2-7-4-5-11-8(10)6-7/h2-6H,1H3.
What are the key properties of methyl 3-(2-bromo-4-pyridinyl)prop-2-enoate?
methyl 3-(2-bromo-4-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 3-(2-bromo-4-pyridinyl)prop-2-enoate is sourced from PubChem (CID 169479763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).