5-nitro-6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid

C11H12N4O5 — CID 114404077

IUPAC5-nitro-6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid
SMILESO=C1CCN(c2nc(C(=O)O)ccc2[N+](=O)[O-])CCN1
InChIInChI=1S/C11H12N4O5/c16-9-3-5-14(6-4-12-9)10-8(15(19)20)2-1-7(13-10)11(17)18/h1-2H,3-6H2,(H,12,16)(H,17,18)
InChIKeyPGFHRRAGFOODEE-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.01
Rot. Bonds3

About 5-nitro-6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid

5-nitro-6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid (PubChem CID 114404077) has the molecular formula C11H12N4O5 and a molecular weight of 280.24 g/mol. Its IUPAC name is 5-nitro-6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-nitro-6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid
PubChem CID114404077
Molecular FormulaC11H12N4O5
Molecular Weight280.24 g/mol
Exact Mass280.08
IUPAC Name5-nitro-6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid
SMILESO=C1CCN(c2nc(C(=O)O)ccc2[N+](=O)[O-])CCN1
InChIInChI=1S/C11H12N4O5/c16-9-3-5-14(6-4-12-9)10-8(15(19)20)2-1-7(13-10)11(17)18/h1-2H,3-6H2,(H,12,16)(H,17,18)
InChIKeyPGFHRRAGFOODEE-UHFFFAOYSA-N
XLogP0.01
TPSA125.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 50.01
H-Bond Donors ≤ 52
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

6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid
CID 114403402
5-nitro-6-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid
CID 81438317
5-nitro-6-(1,4-oxazepan-4-yl)pyridine-2-carboxylic acid
CID 114404068
6-(4-methyl-3-oxo-1,4-diazepan-1-yl)-5-nitropyridine-2-carboxylic acid
CID 102889214
6-[4-(1-hydroxyethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 106836186
1-(2,4-dinitrophenyl)-1,4-diazepan-5-one
CID 71900709
6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404163
4-methyl-3-nitro-5-(5-oxo-1,4-diazepan-1-yl)benzoic acid
CID 63004853
5-nitro-2-(5-oxo-1,4-diazepan-1-yl)benzoic acid
CID 60706427
1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one
CID 63371876
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-nitropyridine-2-carboxylic acid
CID 114404310
5-nitro-6-(3-nitropyrazol-1-yl)pyridine-2-carboxylic acid
CID 114403073

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid?
The IUPAC name of 5-nitro-6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid (CID 114404077) is 5-nitro-6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-nitro-6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-nitro-6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid is O=C1CCN(c2nc(C(=O)O)ccc2[N+](=O)[O-])CCN1.
What is the InChIKey of 5-nitro-6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid?
The InChIKey is PGFHRRAGFOODEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O5/c16-9-3-5-14(6-4-12-9)10-8(15(19)20)2-1-7(13-10)11(17)18/h1-2H,3-6H2,(H,12,16)(H,17,18).
What are the key properties of 5-nitro-6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid?
5-nitro-6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid has a molecular weight of 280.24 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 114404077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).