methyl 3-chloro-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-4-carboxylate

C12H12ClNO4 — CID 167986436

IUPACmethyl 3-chloro-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-4-carboxylate
SMILESCCOC(=O)/C=C/c1cncc(Cl)c1C(=O)OC
InChIInChI=1S/C12H12ClNO4/c1-3-18-10(15)5-4-8-6-14-7-9(13)11(8)12(16)17-2/h4-7H,3H2,1-2H3/b5-4+
InChIKeyJYEMPOCIDLCRCT-SNAWJCMRSA-N
MW269.68 g/mol
LogP2.10
Rot. Bonds4

About methyl 3-chloro-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-4-carboxylate

methyl 3-chloro-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-4-carboxylate (PubChem CID 167986436) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is methyl 3-chloro-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-4-carboxylate
PubChem CID167986436
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Namemethyl 3-chloro-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-4-carboxylate
SMILESCCOC(=O)/C=C/c1cncc(Cl)c1C(=O)OC
InChIInChI=1S/C12H12ClNO4/c1-3-18-10(15)5-4-8-6-14-7-9(13)11(8)12(16)17-2/h4-7H,3H2,1-2H3/b5-4+
InChIKeyJYEMPOCIDLCRCT-SNAWJCMRSA-N
XLogP2.10
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate
CID 125487609
methyl 2-chloro-6-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-3-pyridinyl]amino]pyridine-4-carboxylate
CID 168805557
ethyl (E)-3-(4-amino-5-bromo-3-pyridinyl)prop-2-enoate
CID 37030098
methyl 5-(3-ethoxy-3-oxoprop-1-enyl)pyridine-2-carboxylate
CID 169480662
ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate
CID 72747217
5-chloro-2-methylpyrimidin-4-amine;ethyl (E)-3-(4-amino-2-methylpyrimidin-5-yl)prop-2-enoate
CID 157224103
ethyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 169480007
ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate
CID 68764811
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731
ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102
ethyl 3-(3-chloro-2-hydroxyphenyl)prop-2-enoate
CID 169481281
ethyl (E)-3-(2-amino-4-methoxypyrimidin-5-yl)prop-2-enoate
CID 164908029

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-4-carboxylate?
The IUPAC name of methyl 3-chloro-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-4-carboxylate (CID 167986436) is methyl 3-chloro-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-chloro-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-chloro-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-4-carboxylate is CCOC(=O)/C=C/c1cncc(Cl)c1C(=O)OC.
What is the InChIKey of methyl 3-chloro-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-4-carboxylate?
The InChIKey is JYEMPOCIDLCRCT-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-3-18-10(15)5-4-8-6-14-7-9(13)11(8)12(16)17-2/h4-7H,3H2,1-2H3/b5-4+.
What are the key properties of methyl 3-chloro-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-4-carboxylate?
methyl 3-chloro-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-4-carboxylate has a molecular weight of 269.68 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-4-carboxylate is sourced from PubChem (CID 167986436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).