2-(3-nitro-2-oxo-1-pyridinyl)butanoic acid

C9H10N2O5 — CID 57008515

IUPAC2-(3-nitro-2-oxo-1-pyridinyl)butanoic acid
SMILESCCC(C(=O)O)n1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C9H10N2O5/c1-2-6(9(13)14)10-5-3-4-7(8(10)12)11(15)16/h3-6H,2H2,1H3,(H,13,14)
InChIKeyRBYNWWVHKHUZIG-UHFFFAOYSA-N
MW226.19 g/mol
LogP0.79
Rot. Bonds4

About 2-(3-nitro-2-oxo-1-pyridinyl)butanoic acid

2-(3-nitro-2-oxo-1-pyridinyl)butanoic acid (PubChem CID 57008515) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is 2-(3-nitro-2-oxo-1-pyridinyl)butanoic acid.

Molecular Properties

Compound Name2-(3-nitro-2-oxo-1-pyridinyl)butanoic acid
PubChem CID57008515
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Name2-(3-nitro-2-oxo-1-pyridinyl)butanoic acid
SMILESCCC(C(=O)O)n1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C9H10N2O5/c1-2-6(9(13)14)10-5-3-4-7(8(10)12)11(15)16/h3-6H,2H2,1H3,(H,13,14)
InChIKeyRBYNWWVHKHUZIG-UHFFFAOYSA-N
XLogP0.79
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 50.79
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'}

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Related Compounds

ethane;3-nitro-1-propan-2-ylpyridin-2-one
CID 142524003
1-(2-hydroxy-1-methoxyethyl)-3-nitropyridin-2-one
CID 134278015
2-(3-methyl-2-oxo-1-pyridinyl)pentanoic acid
CID 82032056
1-(2-methylpropyl)-3-nitropyridin-2-one
CID 90225152
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
ethyl 3-(3-nitro-2-oxo-1-pyridinyl)propanoate
CID 62100471
4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoic acid
CID 76940851
2-(2-nitrophenyl)sulfanylbutanoic acid
CID 43808907
2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]butanoic acid
CID 175172729
2-(6-ethyl-1-oxoisoquinolin-2-yl)butanoic acid
CID 82063030
2-(3-ethyl-2-oxoimidazol-1-yl)butanoic acid
CID 82398430
methyl 2-ethyl-4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoate
CID 77101395

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-2-oxo-1-pyridinyl)butanoic acid?
The IUPAC name of 2-(3-nitro-2-oxo-1-pyridinyl)butanoic acid (CID 57008515) is 2-(3-nitro-2-oxo-1-pyridinyl)butanoic acid.
What is the SMILES notation for 2-(3-nitro-2-oxo-1-pyridinyl)butanoic acid?
The canonical SMILES for 2-(3-nitro-2-oxo-1-pyridinyl)butanoic acid is CCC(C(=O)O)n1cccc([N+](=O)[O-])c1=O.
What is the InChIKey of 2-(3-nitro-2-oxo-1-pyridinyl)butanoic acid?
The InChIKey is RBYNWWVHKHUZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c1-2-6(9(13)14)10-5-3-4-7(8(10)12)11(15)16/h3-6H,2H2,1H3,(H,13,14).
What are the key properties of 2-(3-nitro-2-oxo-1-pyridinyl)butanoic acid?
2-(3-nitro-2-oxo-1-pyridinyl)butanoic acid has a molecular weight of 226.19 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-2-oxo-1-pyridinyl)butanoic acid is sourced from PubChem (CID 57008515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).