ethyl 4-(4-methyl-5-nitro-6-oxo-1H-pyridin-3-yl)but-3-ynoate

C12H12N2O5 — CID 170471880

IUPACethyl 4-(4-methyl-5-nitro-6-oxo-1H-pyridin-3-yl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1c[nH]c(=O)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H12N2O5/c1-3-19-10(15)6-4-5-9-7-13-12(16)11(8(9)2)14(17)18/h7H,3,6H2,1-2H3,(H,13,16)
InChIKeyFYVMQYKXMRAFAE-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.90
Rot. Bonds3

About ethyl 4-(4-methyl-5-nitro-6-oxo-1H-pyridin-3-yl)but-3-ynoate

ethyl 4-(4-methyl-5-nitro-6-oxo-1H-pyridin-3-yl)but-3-ynoate (PubChem CID 170471880) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is ethyl 4-(4-methyl-5-nitro-6-oxo-1H-pyridin-3-yl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(4-methyl-5-nitro-6-oxo-1H-pyridin-3-yl)but-3-ynoate
PubChem CID170471880
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Nameethyl 4-(4-methyl-5-nitro-6-oxo-1H-pyridin-3-yl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1c[nH]c(=O)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H12N2O5/c1-3-19-10(15)6-4-5-9-7-13-12(16)11(8(9)2)14(17)18/h7H,3,6H2,1-2H3,(H,13,16)
InChIKeyFYVMQYKXMRAFAE-UHFFFAOYSA-N
XLogP0.90
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2,4-dioxo-1H-pyrimidin-5-yl)but-3-ynoate
CID 170470917
ethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate
CID 170471708
ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)but-3-ynoate
CID 170471473
ethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471614
ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate
CID 170471861
ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate
CID 170471924
ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate
CID 170471625
ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate
CID 170470846
ethyl 4-(2-chloro-5-methylphenyl)but-3-ynoate
CID 170470766
ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate
CID 170471084
ethyl 4-(2-fluoro-4-methylphenyl)but-3-ynoate
CID 170470772
ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471739

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methyl-5-nitro-6-oxo-1H-pyridin-3-yl)but-3-ynoate?
The IUPAC name of ethyl 4-(4-methyl-5-nitro-6-oxo-1H-pyridin-3-yl)but-3-ynoate (CID 170471880) is ethyl 4-(4-methyl-5-nitro-6-oxo-1H-pyridin-3-yl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(4-methyl-5-nitro-6-oxo-1H-pyridin-3-yl)but-3-ynoate?
The canonical SMILES for ethyl 4-(4-methyl-5-nitro-6-oxo-1H-pyridin-3-yl)but-3-ynoate is CCOC(=O)CC#Cc1c[nH]c(=O)c([N+](=O)[O-])c1C.
What is the InChIKey of ethyl 4-(4-methyl-5-nitro-6-oxo-1H-pyridin-3-yl)but-3-ynoate?
The InChIKey is FYVMQYKXMRAFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-3-19-10(15)6-4-5-9-7-13-12(16)11(8(9)2)14(17)18/h7H,3,6H2,1-2H3,(H,13,16).
What are the key properties of ethyl 4-(4-methyl-5-nitro-6-oxo-1H-pyridin-3-yl)but-3-ynoate?
ethyl 4-(4-methyl-5-nitro-6-oxo-1H-pyridin-3-yl)but-3-ynoate has a molecular weight of 264.24 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methyl-5-nitro-6-oxo-1H-pyridin-3-yl)but-3-ynoate is sourced from PubChem (CID 170471880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).