4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid

C12H15N3O6 — CID 115321251

IUPAC4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])c(N(C)C2COCC2C(=O)O)n1
InChIInChI=1S/C12H15N3O6/c1-14(9-6-21-5-7(9)12(16)17)11-8(15(18)19)3-4-10(13-11)20-2/h3-4,7,9H,5-6H2,1-2H3,(H,16,17)
InChIKeyUIKGTYOCFABGJF-UHFFFAOYSA-N
MW297.27 g/mol
LogP0.53
Rot. Bonds5

About 4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid

4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid (PubChem CID 115321251) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is 4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid
PubChem CID115321251
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])c(N(C)C2COCC2C(=O)O)n1
InChIInChI=1S/C12H15N3O6/c1-14(9-6-21-5-7(9)12(16)17)11-8(15(18)19)3-4-10(13-11)20-2/h3-4,7,9H,5-6H2,1-2H3,(H,16,17)
InChIKeyUIKGTYOCFABGJF-UHFFFAOYSA-N
XLogP0.53
TPSA115.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1,3-Propanediol, 2-[(6-methoxy-3-nitro-2-pyridinyl)amino]-
CID 22141708
4-(6-Methoxy-3-nitropyrid-2-yl)morpholine
CID 2826417
2-[(6-Methoxy-3-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 115321257
1-(6-Methoxy-5-nitropyridin-2-yl)pyrrolidin-3-ol
CID 12152136
2-[(6-Methoxy-5-nitro-2-pyridinyl)-methylamino]ethanol
CID 12152139
Ethyl 2-[(6-methoxy-3-nitro-2-pyridinyl)amino]acetate
CID 23037381
1-(6-Methoxy-3-nitro-2-pyridinyl)piperidine-4-carboxylic acid
CID 23111117
Methyl N-(6-methoxy-3-nitropyridin-2-yl)glycinate
CID 57607204
2-[Cyclohexyl-(6-methoxy-3-nitro-2-pyridinyl)amino]ethanol
CID 58903886
2-[(6-Methoxy-3-nitro-2-pyridinyl)-pentylamino]ethanol
CID 58903897
2-(Ethyl(6-methoxy-3-nitropyridin-2-yl)amino)ethan-1-ol
CID 58903908
(2R)-3-butoxy-2-[(6-methoxy-3-nitro-2-pyridinyl)amino]propan-1-ol
CID 68048666

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid (CID 115321251) is 4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid is COc1ccc([N+](=O)[O-])c(N(C)C2COCC2C(=O)O)n1.
What is the InChIKey of 4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid?
The InChIKey is UIKGTYOCFABGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-14(9-6-21-5-7(9)12(16)17)11-8(15(18)19)3-4-10(13-11)20-2/h3-4,7,9H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid?
4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid has a molecular weight of 297.27 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 115321251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).