4-[(6-methoxy-3-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid

C12H15N3O6 — CID 115321252

IUPAC4-[(6-methoxy-3-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])c(NC2COCC2(C)C(=O)O)n1
InChIInChI=1S/C12H15N3O6/c1-12(11(16)17)6-21-5-8(12)13-10-7(15(18)19)3-4-9(14-10)20-2/h3-4,8H,5-6H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyHGFMHFZZDQVCHQ-UHFFFAOYSA-N
MW297.27 g/mol
LogP0.90
Rot. Bonds5

About 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid

4-[(6-methoxy-3-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid (PubChem CID 115321252) 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)amino]-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(6-methoxy-3-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid
PubChem CID115321252
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name4-[(6-methoxy-3-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])c(NC2COCC2(C)C(=O)O)n1
InChIInChI=1S/C12H15N3O6/c1-12(11(16)17)6-21-5-8(12)13-10-7(15(18)19)3-4-9(14-10)20-2/h3-4,8H,5-6H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyHGFMHFZZDQVCHQ-UHFFFAOYSA-N
XLogP0.90
TPSA123.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 50.90
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid (CID 115321252) is 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid is COc1ccc([N+](=O)[O-])c(NC2COCC2(C)C(=O)O)n1.
What is the InChIKey of 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid?
The InChIKey is HGFMHFZZDQVCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-12(11(16)17)6-21-5-8(12)13-10-7(15(18)19)3-4-9(14-10)20-2/h3-4,8H,5-6H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid?
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid has a molecular weight of 297.27 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 115321252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).