3-[(5-nitro-2-pyridinyl)amino]-5-phenyloxolan-2-one

C15H13N3O4 — CID 91155589

IUPAC3-[(5-nitro-2-pyridinyl)amino]-5-phenyloxolan-2-one
SMILESO=C1OC(c2ccccc2)CC1Nc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C15H13N3O4/c19-15-12(8-13(22-15)10-4-2-1-3-5-10)17-14-7-6-11(9-16-14)18(20)21/h1-7,9,12-13H,8H2,(H,16,17)
InChIKeyXSAPPPSOUFUCFL-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.46
Rot. Bonds4

About 3-[(5-nitro-2-pyridinyl)amino]-5-phenyloxolan-2-one

3-[(5-nitro-2-pyridinyl)amino]-5-phenyloxolan-2-one (PubChem CID 91155589) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 3-[(5-nitro-2-pyridinyl)amino]-5-phenyloxolan-2-one.

Molecular Properties

Compound Name3-[(5-nitro-2-pyridinyl)amino]-5-phenyloxolan-2-one
PubChem CID91155589
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name3-[(5-nitro-2-pyridinyl)amino]-5-phenyloxolan-2-one
SMILESO=C1OC(c2ccccc2)CC1Nc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C15H13N3O4/c19-15-12(8-13(22-15)10-4-2-1-3-5-10)17-14-7-6-11(9-16-14)18(20)21/h1-7,9,12-13H,8H2,(H,16,17)
InChIKeyXSAPPPSOUFUCFL-UHFFFAOYSA-N
XLogP2.46
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitro-2-pyridinyl)amino]-5-phenyloxolan-2-one?
The IUPAC name of 3-[(5-nitro-2-pyridinyl)amino]-5-phenyloxolan-2-one (CID 91155589) is 3-[(5-nitro-2-pyridinyl)amino]-5-phenyloxolan-2-one.
What is the SMILES notation for 3-[(5-nitro-2-pyridinyl)amino]-5-phenyloxolan-2-one?
The canonical SMILES for 3-[(5-nitro-2-pyridinyl)amino]-5-phenyloxolan-2-one is O=C1OC(c2ccccc2)CC1Nc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 3-[(5-nitro-2-pyridinyl)amino]-5-phenyloxolan-2-one?
The InChIKey is XSAPPPSOUFUCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c19-15-12(8-13(22-15)10-4-2-1-3-5-10)17-14-7-6-11(9-16-14)18(20)21/h1-7,9,12-13H,8H2,(H,16,17).
What are the key properties of 3-[(5-nitro-2-pyridinyl)amino]-5-phenyloxolan-2-one?
3-[(5-nitro-2-pyridinyl)amino]-5-phenyloxolan-2-one has a molecular weight of 299.29 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitro-2-pyridinyl)amino]-5-phenyloxolan-2-one is sourced from PubChem (CID 91155589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).