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

C11H13N3O5 — CID 114404068

IUPAC5-nitro-6-(1,4-oxazepan-4-yl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(N2CCCOCC2)n1
InChIInChI=1S/C11H13N3O5/c15-11(16)8-2-3-9(14(17)18)10(12-8)13-4-1-6-19-7-5-13/h2-3H,1,4-7H2,(H,15,16)
InChIKeyMVLKESDKRNQZLD-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.91
Rot. Bonds3

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

5-nitro-6-(1,4-oxazepan-4-yl)pyridine-2-carboxylic acid (PubChem CID 114404068) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 5-nitro-6-(1,4-oxazepan-4-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-nitro-6-(1,4-oxazepan-4-yl)pyridine-2-carboxylic acid
PubChem CID114404068
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name5-nitro-6-(1,4-oxazepan-4-yl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(N2CCCOCC2)n1
InChIInChI=1S/C11H13N3O5/c15-11(16)8-2-3-9(14(17)18)10(12-8)13-4-1-6-19-7-5-13/h2-3H,1,4-7H2,(H,15,16)
InChIKeyMVLKESDKRNQZLD-UHFFFAOYSA-N
XLogP0.91
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.91
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

6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid
CID 114403402
6-(4-methyl-3-oxo-1,4-diazepan-1-yl)-5-nitropyridine-2-carboxylic acid
CID 102889214
5-nitro-6-(1,4-oxazepan-4-yl)-N-propylpyridin-2-amine
CID 80823287
6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 104967595
6-[4-(1-hydroxyethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 106836186
5-nitro-6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid
CID 114404077
6-[3-(hydroxymethyl)morpholin-4-yl]-5-nitropyridine-2-carboxylic acid
CID 114404726
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-nitropyridine-2-carboxylic acid
CID 114404310
6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404163
5-amino-6-(1,4-oxazepan-4-yl)pyridine-2-carboxamide
CID 114406478
6-(1,4-oxazepan-4-yl)pyridazine-3-carboxylic acid
CID 62973875
5-nitro-2-(1,4-oxazepan-4-yl)pyridine-3-carboxylic acid
CID 114046762

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-(1,4-oxazepan-4-yl)pyridine-2-carboxylic acid?
The IUPAC name of 5-nitro-6-(1,4-oxazepan-4-yl)pyridine-2-carboxylic acid (CID 114404068) is 5-nitro-6-(1,4-oxazepan-4-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-nitro-6-(1,4-oxazepan-4-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-nitro-6-(1,4-oxazepan-4-yl)pyridine-2-carboxylic acid is O=C(O)c1ccc([N+](=O)[O-])c(N2CCCOCC2)n1.
What is the InChIKey of 5-nitro-6-(1,4-oxazepan-4-yl)pyridine-2-carboxylic acid?
The InChIKey is MVLKESDKRNQZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c15-11(16)8-2-3-9(14(17)18)10(12-8)13-4-1-6-19-7-5-13/h2-3H,1,4-7H2,(H,15,16).
What are the key properties of 5-nitro-6-(1,4-oxazepan-4-yl)pyridine-2-carboxylic acid?
5-nitro-6-(1,4-oxazepan-4-yl)pyridine-2-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(1,4-oxazepan-4-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 114404068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).