ethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate

C12H12N2O4 — CID 170471614

IUPACethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc([N+](=O)[O-])cnc1C
InChIInChI=1S/C12H12N2O4/c1-3-18-12(15)6-4-5-10-7-11(14(16)17)8-13-9(10)2/h7-8H,3,6H2,1-2H3
InChIKeySUINKHLESYAAST-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.60
Rot. Bonds3

About ethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate

ethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate (PubChem CID 170471614) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is ethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate
PubChem CID170471614
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Nameethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc([N+](=O)[O-])cnc1C
InChIInChI=1S/C12H12N2O4/c1-3-18-12(15)6-4-5-10-7-11(14(16)17)8-13-9(10)2/h7-8H,3,6H2,1-2H3
InChIKeySUINKHLESYAAST-UHFFFAOYSA-N
XLogP1.60
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.60
H-Bond Donors ≤ 50
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-methyl-4-nitrophenyl)but-3-ynoate
CID 170471708
ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471739
ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate
CID 170471625
ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
CID 170470946
ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate
CID 170471861
6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
CID 170471610
ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)-ethylamino]acetate
CID 62099895
ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate
CID 170471924
ethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate
CID 170471004
ethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate
CID 170471038
ethyl 4-(4-methyl-5-nitro-6-oxo-1H-pyridin-3-yl)but-3-ynoate
CID 170471880
ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate
CID 170472287

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate?
The IUPAC name of ethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate (CID 170471614) is ethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate is CCOC(=O)CC#Cc1cc([N+](=O)[O-])cnc1C.
What is the InChIKey of ethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate?
The InChIKey is SUINKHLESYAAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-3-18-12(15)6-4-5-10-7-11(14(16)17)8-13-9(10)2/h7-8H,3,6H2,1-2H3.
What are the key properties of ethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate?
ethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate has a molecular weight of 248.24 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate is sourced from PubChem (CID 170471614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).