ethyl (E)-3-(4-amino-5-bromo-3-pyridinyl)prop-2-enoate

C10H11BrN2O2 — CID 37030098

IUPACethyl (E)-3-(4-amino-5-bromo-3-pyridinyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cncc(Br)c1N
InChIInChI=1S/C10H11BrN2O2/c1-2-15-9(14)4-3-7-5-13-6-8(11)10(7)12/h3-6H,2H2,1H3,(H2,12,13)/b4-3+
InChIKeyKRCHHJLLXKLSBJ-ONEGZZNKSA-N
MW271.11 g/mol
LogP2.00
Rot. Bonds3

About ethyl (E)-3-(4-amino-5-bromo-3-pyridinyl)prop-2-enoate

ethyl (E)-3-(4-amino-5-bromo-3-pyridinyl)prop-2-enoate (PubChem CID 37030098) has the molecular formula C10H11BrN2O2 and a molecular weight of 271.11 g/mol. Its IUPAC name is ethyl (E)-3-(4-amino-5-bromo-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-amino-5-bromo-3-pyridinyl)prop-2-enoate
PubChem CID37030098
Molecular FormulaC10H11BrN2O2
Molecular Weight271.11 g/mol
Exact Mass270.00
IUPAC Nameethyl (E)-3-(4-amino-5-bromo-3-pyridinyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cncc(Br)c1N
InChIInChI=1S/C10H11BrN2O2/c1-2-15-9(14)4-3-7-5-13-6-8(11)10(7)12/h3-6H,2H2,1H3,(H2,12,13)/b4-3+
InChIKeyKRCHHJLLXKLSBJ-ONEGZZNKSA-N
XLogP2.00
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate
CID 68764811
ethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate
CID 125487609
ethyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 169480007
ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate
CID 118198345
methyl 3-chloro-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-4-carboxylate
CID 167986436
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921
ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 139488565
ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate
CID 169480433
ethyl (E)-3-(5-bromopyrazin-2-yl)prop-2-enoate
CID 53259408
ethyl (E)-3-(4-methylisoquinolin-5-yl)prop-2-enoate
CID 82579895
ethyl (E)-3-(6-bromo-2-fluoro-3-pyridinyl)prop-2-enoate
CID 142420383
ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 86584745

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-amino-5-bromo-3-pyridinyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-amino-5-bromo-3-pyridinyl)prop-2-enoate (CID 37030098) is ethyl (E)-3-(4-amino-5-bromo-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-amino-5-bromo-3-pyridinyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-amino-5-bromo-3-pyridinyl)prop-2-enoate is CCOC(=O)/C=C/c1cncc(Br)c1N.
What is the InChIKey of ethyl (E)-3-(4-amino-5-bromo-3-pyridinyl)prop-2-enoate?
The InChIKey is KRCHHJLLXKLSBJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H11BrN2O2/c1-2-15-9(14)4-3-7-5-13-6-8(11)10(7)12/h3-6H,2H2,1H3,(H2,12,13)/b4-3+.
What are the key properties of ethyl (E)-3-(4-amino-5-bromo-3-pyridinyl)prop-2-enoate?
ethyl (E)-3-(4-amino-5-bromo-3-pyridinyl)prop-2-enoate has a molecular weight of 271.11 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-amino-5-bromo-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 37030098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).