5-nitro-2-(1,4-oxazepan-4-yl)pyridine-3-carboxylic acid

C11H13N3O5 — CID 114046762

IUPAC5-nitro-2-(1,4-oxazepan-4-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cnc1N1CCCOCC1
InChIInChI=1S/C11H13N3O5/c15-11(16)9-6-8(14(17)18)7-12-10(9)13-2-1-4-19-5-3-13/h6-7H,1-5H2,(H,15,16)
InChIKeyPJHUKGCSVCSPJK-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.91
Rot. Bonds3

About 5-nitro-2-(1,4-oxazepan-4-yl)pyridine-3-carboxylic acid

5-nitro-2-(1,4-oxazepan-4-yl)pyridine-3-carboxylic acid (PubChem CID 114046762) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 5-nitro-2-(1,4-oxazepan-4-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-nitro-2-(1,4-oxazepan-4-yl)pyridine-3-carboxylic acid
PubChem CID114046762
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name5-nitro-2-(1,4-oxazepan-4-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cnc1N1CCCOCC1
InChIInChI=1S/C11H13N3O5/c15-11(16)9-6-8(14(17)18)7-12-10(9)13-2-1-4-19-5-3-13/h6-7H,1-5H2,(H,15,16)
InChIKeyPJHUKGCSVCSPJK-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

4-(3,5-dinitro-2-pyridinyl)morpholine
CID 2847997
CID 174020982
CID 174020982
5-amino-2-morpholin-4-ylpyridine-3-carboxylic acid
CID 53213919
1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid
CID 106766993
5-nitro-6-(1,4-oxazepan-4-yl)pyridine-2-carboxylic acid
CID 114404068
5-amino-2-pyrrolidin-1-ylpyridine-3-carboxylic acid
CID 53213917
4-morpholin-4-yl-5-nitrophthalic acid
CID 4615082
2-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-nitropyridine-3-carboxamide
CID 133344472
5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyridine-3-carboxylic acid
CID 118695317
1-(3-fluoro-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 122058725
2-chloro-5-nitropyridine-3-carboxylic acid;ethane
CID 142859548
2-[4-(2-methylpropyl)piperidin-1-yl]-5-nitropyridine-3-carboxamide
CID 133363039

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(1,4-oxazepan-4-yl)pyridine-3-carboxylic acid?
The IUPAC name of 5-nitro-2-(1,4-oxazepan-4-yl)pyridine-3-carboxylic acid (CID 114046762) is 5-nitro-2-(1,4-oxazepan-4-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-nitro-2-(1,4-oxazepan-4-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-nitro-2-(1,4-oxazepan-4-yl)pyridine-3-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])cnc1N1CCCOCC1.
What is the InChIKey of 5-nitro-2-(1,4-oxazepan-4-yl)pyridine-3-carboxylic acid?
The InChIKey is PJHUKGCSVCSPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c15-11(16)9-6-8(14(17)18)7-12-10(9)13-2-1-4-19-5-3-13/h6-7H,1-5H2,(H,15,16).
What are the key properties of 5-nitro-2-(1,4-oxazepan-4-yl)pyridine-3-carboxylic acid?
5-nitro-2-(1,4-oxazepan-4-yl)pyridine-3-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-2-(1,4-oxazepan-4-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 114046762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).