3-[(5-nitro-2-pyridinyl)amino]-3H-2-benzofuran-1-one

C13H9N3O4 — CID 2818616

IUPAC3-[(5-nitro-2-pyridinyl)amino]-3H-2-benzofuran-1-one
SMILESO=C1OC(Nc2ccc([N+](=O)[O-])cn2)c2ccccc21
InChIInChI=1S/C13H9N3O4/c17-13-10-4-2-1-3-9(10)12(20-13)15-11-6-5-8(7-14-11)16(18)19/h1-7,12H,(H,14,15)
InChIKeyZBLNXGKVMVUWQJ-UHFFFAOYSA-N
MW271.23 g/mol
LogP2.27
Rot. Bonds3

About 3-[(5-nitro-2-pyridinyl)amino]-3H-2-benzofuran-1-one

3-[(5-nitro-2-pyridinyl)amino]-3H-2-benzofuran-1-one (PubChem CID 2818616) has the molecular formula C13H9N3O4 and a molecular weight of 271.23 g/mol. Its IUPAC name is 3-[(5-nitro-2-pyridinyl)amino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[(5-nitro-2-pyridinyl)amino]-3H-2-benzofuran-1-one
PubChem CID2818616
Molecular FormulaC13H9N3O4
Molecular Weight271.23 g/mol
Exact Mass271.06
IUPAC Name3-[(5-nitro-2-pyridinyl)amino]-3H-2-benzofuran-1-one
SMILESO=C1OC(Nc2ccc([N+](=O)[O-])cn2)c2ccccc21
InChIInChI=1S/C13H9N3O4/c17-13-10-4-2-1-3-9(10)12(20-13)15-11-6-5-8(7-14-11)16(18)19/h1-7,12H,(H,14,15)
InChIKeyZBLNXGKVMVUWQJ-UHFFFAOYSA-N
XLogP2.27
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 52.27
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]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[(5-nitro-2-pyridinyl)amino]-3H-2-benzofuran-1-one (CID 2818616) is 3-[(5-nitro-2-pyridinyl)amino]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[(5-nitro-2-pyridinyl)amino]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[(5-nitro-2-pyridinyl)amino]-3H-2-benzofuran-1-one is O=C1OC(Nc2ccc([N+](=O)[O-])cn2)c2ccccc21.
What is the InChIKey of 3-[(5-nitro-2-pyridinyl)amino]-3H-2-benzofuran-1-one?
The InChIKey is ZBLNXGKVMVUWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4/c17-13-10-4-2-1-3-9(10)12(20-13)15-11-6-5-8(7-14-11)16(18)19/h1-7,12H,(H,14,15).
What are the key properties of 3-[(5-nitro-2-pyridinyl)amino]-3H-2-benzofuran-1-one?
3-[(5-nitro-2-pyridinyl)amino]-3H-2-benzofuran-1-one has a molecular weight of 271.23 g/mol, XLogP of 2.27, 3 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]-3H-2-benzofuran-1-one is sourced from PubChem (CID 2818616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).