methyl 2-methyl-4-(5-nitro-2-oxo-1-pyridinyl)but-2-enoate

C11H12N2O5 — CID 77074473

IUPACmethyl 2-methyl-4-(5-nitro-2-oxo-1-pyridinyl)but-2-enoate
SMILESCOC(=O)C(C)=CCn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C11H12N2O5/c1-8(11(15)18-2)5-6-12-7-9(13(16)17)3-4-10(12)14/h3-5,7H,6H2,1-2H3
InChIKeyHGRRSNDVMLHKPP-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.88
Rot. Bonds4

About methyl 2-methyl-4-(5-nitro-2-oxo-1-pyridinyl)but-2-enoate

methyl 2-methyl-4-(5-nitro-2-oxo-1-pyridinyl)but-2-enoate (PubChem CID 77074473) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is methyl 2-methyl-4-(5-nitro-2-oxo-1-pyridinyl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(5-nitro-2-oxo-1-pyridinyl)but-2-enoate
PubChem CID77074473
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Namemethyl 2-methyl-4-(5-nitro-2-oxo-1-pyridinyl)but-2-enoate
SMILESCOC(=O)C(C)=CCn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C11H12N2O5/c1-8(11(15)18-2)5-6-12-7-9(13(16)17)3-4-10(12)14/h3-5,7H,6H2,1-2H3
InChIKeyHGRRSNDVMLHKPP-UHFFFAOYSA-N
XLogP0.88
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.88
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 4-(5-nitro-2-oxo-1-pyridinyl)butanoate
CID 43378346
methyl 2-methyl-4-(5-nitro-2-oxo-3H-indol-1-yl)but-2-enoate
CID 77076506
N-(4-bromophenyl)-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 7890242
methyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate
CID 77075005
N-[(2R)-butan-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 7467794
3-(5-nitro-2-oxo-1-pyridinyl)propanal
CID 63040006
N-[3-(aminomethyl)pentan-3-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 119571533
1-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-2-one
CID 38895977
3-[methyl-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid
CID 119232404
3-[methyl-[3-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid
CID 82031281
N-ethyl-N-(2-methylprop-2-enyl)-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 84603998
N-(2,6-diethylphenyl)-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 7890319

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(5-nitro-2-oxo-1-pyridinyl)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(5-nitro-2-oxo-1-pyridinyl)but-2-enoate (CID 77074473) is methyl 2-methyl-4-(5-nitro-2-oxo-1-pyridinyl)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(5-nitro-2-oxo-1-pyridinyl)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(5-nitro-2-oxo-1-pyridinyl)but-2-enoate is COC(=O)C(C)=CCn1cc([N+](=O)[O-])ccc1=O.
What is the InChIKey of methyl 2-methyl-4-(5-nitro-2-oxo-1-pyridinyl)but-2-enoate?
The InChIKey is HGRRSNDVMLHKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-8(11(15)18-2)5-6-12-7-9(13(16)17)3-4-10(12)14/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 2-methyl-4-(5-nitro-2-oxo-1-pyridinyl)but-2-enoate?
methyl 2-methyl-4-(5-nitro-2-oxo-1-pyridinyl)but-2-enoate has a molecular weight of 252.23 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(5-nitro-2-oxo-1-pyridinyl)but-2-enoate is sourced from PubChem (CID 77074473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).