N-(3-nitrophenyl)-6-oxopyran-3-carboxamide

C12H8N2O5 — CID 935654

IUPACN-(3-nitrophenyl)-6-oxopyran-3-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(=O)oc1
InChIInChI=1S/C12H8N2O5/c15-11-5-4-8(7-19-11)12(16)13-9-2-1-3-10(6-9)14(17)18/h1-7H,(H,13,16)
InChIKeyPMAJKPHDJRVVPI-UHFFFAOYSA-N
MW260.21 g/mol
LogP1.80
Rot. Bonds3

About N-(3-nitrophenyl)-6-oxopyran-3-carboxamide

N-(3-nitrophenyl)-6-oxopyran-3-carboxamide (PubChem CID 935654) has the molecular formula C12H8N2O5 and a molecular weight of 260.21 g/mol. Its IUPAC name is N-(3-nitrophenyl)-6-oxopyran-3-carboxamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-6-oxopyran-3-carboxamide
PubChem CID935654
Molecular FormulaC12H8N2O5
Molecular Weight260.21 g/mol
Exact Mass260.04
IUPAC NameN-(3-nitrophenyl)-6-oxopyran-3-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(=O)oc1
InChIInChI=1S/C12H8N2O5/c15-11-5-4-8(7-19-11)12(16)13-9-2-1-3-10(6-9)14(17)18/h1-7H,(H,13,16)
InChIKeyPMAJKPHDJRVVPI-UHFFFAOYSA-N
XLogP1.80
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-(3-nitrophenyl)-6-oxopyran-3-carboxamide?
The IUPAC name of N-(3-nitrophenyl)-6-oxopyran-3-carboxamide (CID 935654) is N-(3-nitrophenyl)-6-oxopyran-3-carboxamide.
What is the SMILES notation for N-(3-nitrophenyl)-6-oxopyran-3-carboxamide?
The canonical SMILES for N-(3-nitrophenyl)-6-oxopyran-3-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(=O)oc1.
What is the InChIKey of N-(3-nitrophenyl)-6-oxopyran-3-carboxamide?
The InChIKey is PMAJKPHDJRVVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O5/c15-11-5-4-8(7-19-11)12(16)13-9-2-1-3-10(6-9)14(17)18/h1-7H,(H,13,16).
What are the key properties of N-(3-nitrophenyl)-6-oxopyran-3-carboxamide?
N-(3-nitrophenyl)-6-oxopyran-3-carboxamide has a molecular weight of 260.21 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-6-oxopyran-3-carboxamide is sourced from PubChem (CID 935654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).