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

C13H17N3O5 — CID 66254191

IUPAC4-[(3-nitro-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(c1ccncc1[N+](=O)[O-])C1COCC1C(=O)O
InChIInChI=1S/C13H17N3O5/c1-2-5-15(12-8-21-7-9(12)13(17)18)10-3-4-14-6-11(10)16(19)20/h3-4,6,9,12H,2,5,7-8H2,1H3,(H,17,18)
InChIKeyZWQROAQLAITALV-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.31
Rot. Bonds6

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

4-[(3-nitro-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid (PubChem CID 66254191) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-[(3-nitro-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-nitro-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid
PubChem CID66254191
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name4-[(3-nitro-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(c1ccncc1[N+](=O)[O-])C1COCC1C(=O)O
InChIInChI=1S/C13H17N3O5/c1-2-5-15(12-8-21-7-9(12)13(17)18)10-3-4-14-6-11(10)16(19)20/h3-4,6,9,12H,2,5,7-8H2,1H3,(H,17,18)
InChIKeyZWQROAQLAITALV-UHFFFAOYSA-N
XLogP1.31
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.31
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-[methyl-(3-nitro-4-pyridinyl)amino]oxolane-3-carboxylic acid
CID 66235774
4-[(1-methyl-4-nitropyrazol-3-yl)-propylamino]oxolane-3-carboxylic acid
CID 103079363
4-(3-nitro-N-propylanilino)oxolane-3-carboxylic acid
CID 66253611
4-[ethyl-(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid
CID 66245466
4-(N-ethyl-4-methyl-3-nitroanilino)oxolane-3-carboxylic acid
CID 66246251
4-(N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid
CID 66245464
4-[(3-chloropyridine-4-carbonyl)-propylamino]oxolane-3-carboxylic acid
CID 66463005
4-[propyl(pyridin-3-ylmethyl)amino]oxolane-3-carboxylic acid
CID 66252672
4-[(5-carbamoyl-2-pyridinyl)-propylamino]oxolane-3-carboxylic acid
CID 66253038
3-nitro-N-(piperidin-4-ylmethyl)-N-propylpyridin-4-amine
CID 79719980
4-(2-chloro-N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid
CID 66245660
4-[propyl(1,3,4-thiadiazol-2-yl)amino]oxolane-3-carboxylic acid
CID 66252065

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitro-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-nitro-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid (CID 66254191) is 4-[(3-nitro-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-nitro-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-nitro-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid is CCCN(c1ccncc1[N+](=O)[O-])C1COCC1C(=O)O.
What is the InChIKey of 4-[(3-nitro-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid?
The InChIKey is ZWQROAQLAITALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-2-5-15(12-8-21-7-9(12)13(17)18)10-3-4-14-6-11(10)16(19)20/h3-4,6,9,12H,2,5,7-8H2,1H3,(H,17,18).
What are the key properties of 4-[(3-nitro-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid?
4-[(3-nitro-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitro-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66254191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).