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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Related Compounds

4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid
CID 66239913
4-[(4-methyl-3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
CID 66241505
2-cyclopropyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]acetic acid
CID 79173611
4-methyl-N-(2-methylsulfanylcyclohexyl)-5-nitropyridin-2-amine
CID 103718501
4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxane-4-carboxylic acid
CID 115292058
1-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 82763428
4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxolane-3-carboxylic acid
CID 66238707
9-methyl-N-(4-methyl-5-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 79165263
4-[(3,6-dimethylpyrazin-2-yl)amino]oxolane-3-carboxylic acid
CID 66238504
N-cyclohex-3-en-1-yl-4-methyl-5-nitropyridin-2-amine
CID 79177090
4-methyl-5-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 79176132
(5R)-5-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-2-one
CID 95904705

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).