1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid

C12H13N3O6 — CID 119356458

IUPAC1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)Cn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C12H13N3O6/c16-10-4-3-8(15(20)21)6-13(10)7-11(17)14-5-1-2-9(14)12(18)19/h3-4,6,9H,1-2,5,7H2,(H,18,19)
InChIKeyJPBFLRZWGAEYQX-UHFFFAOYSA-N
MW295.25 g/mol
LogP-0.17
Rot. Bonds4

About 1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid

1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 119356458) has the molecular formula C12H13N3O6 and a molecular weight of 295.25 g/mol. Its IUPAC name is 1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID119356458
Molecular FormulaC12H13N3O6
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Name1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)Cn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C12H13N3O6/c16-10-4-3-8(15(20)21)6-13(10)7-11(17)14-5-1-2-9(14)12(18)19/h3-4,6,9H,1-2,5,7H2,(H,18,19)
InChIKeyJPBFLRZWGAEYQX-UHFFFAOYSA-N
XLogP-0.17
TPSA122.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one;hydrochloride
CID 119437225
5-nitro-1-[2-oxo-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]pyridin-2-one
CID 95344927
1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119356559
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 7467861
N-[1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]piperidin-3-yl]acetamide
CID 60513578
(2R)-1-[(4-nitrophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923280
(2R)-1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 55149295
1-[3-[(4-nitrobenzoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 119356395
(2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid
CID 67520815
1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 43639675
1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356438
N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 95775228

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid (CID 119356458) is 1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)Cn1cc([N+](=O)[O-])ccc1=O.
What is the InChIKey of 1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JPBFLRZWGAEYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O6/c16-10-4-3-8(15(20)21)6-13(10)7-11(17)14-5-1-2-9(14)12(18)19/h3-4,6,9H,1-2,5,7H2,(H,18,19).
What are the key properties of 1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid?
1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 295.25 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119356458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).