(2R)-5-nitro-2-pyridin-2-ylindene-1,3-dione

C14H8N2O4 — CID 98115653

IUPAC(2R)-5-nitro-2-pyridin-2-ylindene-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)[C@@H]1c1ccccn1
InChIInChI=1S/C14H8N2O4/c17-13-9-5-4-8(16(19)20)7-10(9)14(18)12(13)11-3-1-2-6-15-11/h1-7,12H/t12-/m1/s1
InChIKeyGNVGVRAYXSDDFH-GFCCVEGCSA-N
MW268.23 g/mol
LogP2.15
Rot. Bonds2

About (2R)-5-nitro-2-pyridin-2-ylindene-1,3-dione

(2R)-5-nitro-2-pyridin-2-ylindene-1,3-dione (PubChem CID 98115653) has the molecular formula C14H8N2O4 and a molecular weight of 268.23 g/mol. Its IUPAC name is (2R)-5-nitro-2-pyridin-2-ylindene-1,3-dione.

Molecular Properties

Compound Name(2R)-5-nitro-2-pyridin-2-ylindene-1,3-dione
PubChem CID98115653
Molecular FormulaC14H8N2O4
Molecular Weight268.23 g/mol
Exact Mass268.05
IUPAC Name(2R)-5-nitro-2-pyridin-2-ylindene-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)[C@@H]1c1ccccn1
InChIInChI=1S/C14H8N2O4/c17-13-9-5-4-8(16(19)20)7-10(9)14(18)12(13)11-3-1-2-6-15-11/h1-7,12H/t12-/m1/s1
InChIKeyGNVGVRAYXSDDFH-GFCCVEGCSA-N
XLogP2.15
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (2R)-5-nitro-2-pyridin-2-ylindene-1,3-dione?
The IUPAC name of (2R)-5-nitro-2-pyridin-2-ylindene-1,3-dione (CID 98115653) is (2R)-5-nitro-2-pyridin-2-ylindene-1,3-dione.
What is the SMILES notation for (2R)-5-nitro-2-pyridin-2-ylindene-1,3-dione?
The canonical SMILES for (2R)-5-nitro-2-pyridin-2-ylindene-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)[C@@H]1c1ccccn1.
What is the InChIKey of (2R)-5-nitro-2-pyridin-2-ylindene-1,3-dione?
The InChIKey is GNVGVRAYXSDDFH-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H8N2O4/c17-13-9-5-4-8(16(19)20)7-10(9)14(18)12(13)11-3-1-2-6-15-11/h1-7,12H/t12-/m1/s1.
What are the key properties of (2R)-5-nitro-2-pyridin-2-ylindene-1,3-dione?
(2R)-5-nitro-2-pyridin-2-ylindene-1,3-dione has a molecular weight of 268.23 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-nitro-2-pyridin-2-ylindene-1,3-dione is sourced from PubChem (CID 98115653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).