4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid

C11H13N3O5 — CID 79172604

IUPAC4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
SMILESCc1cc(NC2COCC2C(=O)O)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O5/c1-6-2-10(12-3-9(6)14(17)18)13-8-5-19-4-7(8)11(15)16/h2-3,7-8H,4-5H2,1H3,(H,12,13)(H,15,16)
InChIKeyHLMFDOHIIOKTGS-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.81
Rot. Bonds4

About 4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid

4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid (PubChem CID 79172604) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
PubChem CID79172604
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
SMILESCc1cc(NC2COCC2C(=O)O)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O5/c1-6-2-10(12-3-9(6)14(17)18)13-8-5-19-4-7(8)11(15)16/h2-3,7-8H,4-5H2,1H3,(H,12,13)(H,15,16)
InChIKeyHLMFDOHIIOKTGS-UHFFFAOYSA-N
XLogP0.81
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.81
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid (CID 79172604) is 4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid is Cc1cc(NC2COCC2C(=O)O)ncc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid?
The InChIKey is HLMFDOHIIOKTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-6-2-10(12-3-9(6)14(17)18)13-8-5-19-4-7(8)11(15)16/h2-3,7-8H,4-5H2,1H3,(H,12,13)(H,15,16).
What are the key properties of 4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid?
4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 79172604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).