methyl 2-ethyl-4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoate

C12H14N2O5 — CID 77101395

IUPACmethyl 2-ethyl-4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoate
SMILESCCC(=CCn1cccc([N+](=O)[O-])c1=O)C(=O)OC
InChIInChI=1S/C12H14N2O5/c1-3-9(12(16)19-2)6-8-13-7-4-5-10(11(13)15)14(17)18/h4-7H,3,8H2,1-2H3
InChIKeyMFLRYYOUIPPRFX-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.27
Rot. Bonds5

About methyl 2-ethyl-4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoate

methyl 2-ethyl-4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoate (PubChem CID 77101395) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl 2-ethyl-4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoate
PubChem CID77101395
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Namemethyl 2-ethyl-4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoate
SMILESCCC(=CCn1cccc([N+](=O)[O-])c1=O)C(=O)OC
InChIInChI=1S/C12H14N2O5/c1-3-9(12(16)19-2)6-8-13-7-4-5-10(11(13)15)14(17)18/h4-7H,3,8H2,1-2H3
InChIKeyMFLRYYOUIPPRFX-UHFFFAOYSA-N
XLogP1.27
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-4-(3-bromo-2-oxo-1-pyridinyl)-2-ethylbut-2-enoate
CID 114760309
methyl 2-ethyl-4-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)but-2-enoate
CID 79022153
4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoic acid
CID 76940851
1-(2-methoxyethyl)-3-nitropyridin-2-one
CID 89012682
1-(2-methylpropyl)-3-nitropyridin-2-one
CID 90225152
ethyl 3-(3-nitro-2-oxo-1-pyridinyl)propanoate
CID 62100471
methyl 4-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]benzoate
CID 71972031
methyl 2-ethyl-4-indol-1-ylbut-2-enoate
CID 77101166
methyl 2-ethyl-4-(5-ethyl-2,4-dioxopyrimidin-1-yl)but-2-enoate
CID 79034306
methyl 4-chloro-3-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzoate
CID 75519039
methyl 3-methyl-5-[(3-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carboxylate
CID 71976905
methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate
CID 59654824

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoate (CID 77101395) is methyl 2-ethyl-4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoate is CCC(=CCn1cccc([N+](=O)[O-])c1=O)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoate?
The InChIKey is MFLRYYOUIPPRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-3-9(12(16)19-2)6-8-13-7-4-5-10(11(13)15)14(17)18/h4-7H,3,8H2,1-2H3.
What are the key properties of methyl 2-ethyl-4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoate?
methyl 2-ethyl-4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoate has a molecular weight of 266.25 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoate is sourced from PubChem (CID 77101395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).