3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid

C12H13N3O6 — CID 66030533

IUPAC3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)C1)c1cc([N+](=O)[O-])c[nH]c1=O
InChIInChI=1S/C12H13N3O6/c16-10-9(4-8(5-13-10)15(20)21)11(17)14-7-2-1-6(3-7)12(18)19/h4-7H,1-3H2,(H,13,16)(H,14,17)(H,18,19)
InChIKeyCTDCTIQIAOBBJP-UHFFFAOYSA-N
MW295.25 g/mol
LogP0.27
Rot. Bonds4

About 3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid

3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 66030533) has the molecular formula C12H13N3O6 and a molecular weight of 295.25 g/mol. Its IUPAC name is 3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid
PubChem CID66030533
Molecular FormulaC12H13N3O6
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Name3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)C1)c1cc([N+](=O)[O-])c[nH]c1=O
InChIInChI=1S/C12H13N3O6/c16-10-9(4-8(5-13-10)15(20)21)11(17)14-7-2-1-6(3-7)12(18)19/h4-7H,1-3H2,(H,13,16)(H,14,17)(H,18,19)
InChIKeyCTDCTIQIAOBBJP-UHFFFAOYSA-N
XLogP0.27
TPSA142.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 50.27
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid (CID 66030533) is 3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)C1)c1cc([N+](=O)[O-])c[nH]c1=O.
What is the InChIKey of 3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is CTDCTIQIAOBBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O6/c16-10-9(4-8(5-13-10)15(20)21)11(17)14-7-2-1-6(3-7)12(18)19/h4-7H,1-3H2,(H,13,16)(H,14,17)(H,18,19).
What are the key properties of 3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid?
3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 295.25 g/mol, XLogP of 0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66030533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).