4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoic acid

C9H8N2O5 — CID 76940851

IUPAC4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoic acid
SMILESO=C(O)C=CCn1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C9H8N2O5/c12-8(13)4-2-6-10-5-1-3-7(9(10)14)11(15)16/h1-5H,6H2,(H,12,13)
InChIKeyZIWAZKWCPHUOPZ-UHFFFAOYSA-N
MW224.17 g/mol
LogP0.40
Rot. Bonds4

About 4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoic acid

4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoic acid (PubChem CID 76940851) has the molecular formula C9H8N2O5 and a molecular weight of 224.17 g/mol. Its IUPAC name is 4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoic acid.

Molecular Properties

Compound Name4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoic acid
PubChem CID76940851
Molecular FormulaC9H8N2O5
Molecular Weight224.17 g/mol
Exact Mass224.04
IUPAC Name4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoic acid
SMILESO=C(O)C=CCn1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C9H8N2O5/c12-8(13)4-2-6-10-5-1-3-7(9(10)14)11(15)16/h1-5H,6H2,(H,12,13)
InChIKeyZIWAZKWCPHUOPZ-UHFFFAOYSA-N
XLogP0.40
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-ethyl-4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoate
CID 77101395
1-(2-methylpropyl)-3-nitropyridin-2-one
CID 90225152
3-[(3-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carboxylic acid
CID 55035431
1-[2-(aminomethyl)prop-2-enyl]-3-nitropyridin-2-one
CID 103072256
1-(2-methoxyethyl)-3-nitropyridin-2-one
CID 89012682
1-[2-(furan-2-yl)-2-oxoethyl]-3-nitropyridin-2-one
CID 62101804
ethyl 3-(3-nitro-2-oxo-1-pyridinyl)propanoate
CID 62100471
1-[3-(4-fluorophenyl)-2-oxopropyl]-3-nitropyridin-2-one
CID 62101144
4-(6-nitroindol-1-yl)but-2-enoic acid
CID 76940715
(E)-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid
CID 104734580
1-[(2-chlorophenyl)methyl]-3-nitropyridin-2-one
CID 714064
methyl 4-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]benzoate
CID 71972031

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoic acid?
The IUPAC name of 4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoic acid (CID 76940851) is 4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoic acid.
What is the SMILES notation for 4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoic acid?
The canonical SMILES for 4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoic acid is O=C(O)C=CCn1cccc([N+](=O)[O-])c1=O.
What is the InChIKey of 4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoic acid?
The InChIKey is ZIWAZKWCPHUOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O5/c12-8(13)4-2-6-10-5-1-3-7(9(10)14)11(15)16/h1-5H,6H2,(H,12,13).
What are the key properties of 4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoic acid?
4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoic acid has a molecular weight of 224.17 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoic acid is sourced from PubChem (CID 76940851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).