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

C11H13N3O5 — CID 66235774

IUPAC4-[methyl-(3-nitro-4-pyridinyl)amino]oxolane-3-carboxylic acid
SMILESCN(c1ccncc1[N+](=O)[O-])C1COCC1C(=O)O
InChIInChI=1S/C11H13N3O5/c1-13(10-6-19-5-7(10)11(15)16)8-2-3-12-4-9(8)14(17)18/h2-4,7,10H,5-6H2,1H3,(H,15,16)
InChIKeyIEDKGVBYQQVSPH-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.53
Rot. Bonds4

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

4-[methyl-(3-nitro-4-pyridinyl)amino]oxolane-3-carboxylic acid (PubChem CID 66235774) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 4-[methyl-(3-nitro-4-pyridinyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[methyl-(3-nitro-4-pyridinyl)amino]oxolane-3-carboxylic acid
PubChem CID66235774
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name4-[methyl-(3-nitro-4-pyridinyl)amino]oxolane-3-carboxylic acid
SMILESCN(c1ccncc1[N+](=O)[O-])C1COCC1C(=O)O
InChIInChI=1S/C11H13N3O5/c1-13(10-6-19-5-7(10)11(15)16)8-2-3-12-4-9(8)14(17)18/h2-4,7,10H,5-6H2,1H3,(H,15,16)
InChIKeyIEDKGVBYQQVSPH-UHFFFAOYSA-N
XLogP0.53
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.53
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-nitro-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid
CID 66254191
4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid
CID 115321251
4-[(5-cyano-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid
CID 103470003
4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236601
N,N-dimethyl-3-nitropyridin-4-amine
CID 3760629
4-(N-ethyl-4-methyl-3-nitroanilino)oxolane-3-carboxylic acid
CID 66246251
4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236437
2-[cyclopropylmethyl-(3-nitro-4-pyridinyl)amino]acetic acid
CID 43656324
4-[methyl(1,3-thiazol-5-ylmethyl)amino]oxolane-3-carboxylic acid
CID 112641436
2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid
CID 55007246
4-[ethyl-(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid
CID 66245466
2-[methyl(pyridin-4-yl)amino]cyclopropane-1-carboxylic acid
CID 117042628

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(3-nitro-4-pyridinyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[methyl-(3-nitro-4-pyridinyl)amino]oxolane-3-carboxylic acid (CID 66235774) is 4-[methyl-(3-nitro-4-pyridinyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[methyl-(3-nitro-4-pyridinyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[methyl-(3-nitro-4-pyridinyl)amino]oxolane-3-carboxylic acid is CN(c1ccncc1[N+](=O)[O-])C1COCC1C(=O)O.
What is the InChIKey of 4-[methyl-(3-nitro-4-pyridinyl)amino]oxolane-3-carboxylic acid?
The InChIKey is IEDKGVBYQQVSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-13(10-6-19-5-7(10)11(15)16)8-2-3-12-4-9(8)14(17)18/h2-4,7,10H,5-6H2,1H3,(H,15,16).
What are the key properties of 4-[methyl-(3-nitro-4-pyridinyl)amino]oxolane-3-carboxylic acid?
4-[methyl-(3-nitro-4-pyridinyl)amino]oxolane-3-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(3-nitro-4-pyridinyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66235774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).