2-nitro-2-quinolin-2-ylindene-1,3-dione

C18H10N2O4 — CID 21240966

IUPAC2-nitro-2-quinolin-2-ylindene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1(c1ccc2ccccc2n1)[N+](=O)[O-]
InChIInChI=1S/C18H10N2O4/c21-16-12-6-2-3-7-13(12)17(22)18(16,20(23)24)15-10-9-11-5-1-4-8-14(11)19-15/h1-10H
InChIKeyRNBVLGAEGNZYFR-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.79
Rot. Bonds2

About 2-nitro-2-quinolin-2-ylindene-1,3-dione

2-nitro-2-quinolin-2-ylindene-1,3-dione (PubChem CID 21240966) has the molecular formula C18H10N2O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is 2-nitro-2-quinolin-2-ylindene-1,3-dione.

Molecular Properties

Compound Name2-nitro-2-quinolin-2-ylindene-1,3-dione
PubChem CID21240966
Molecular FormulaC18H10N2O4
Molecular Weight318.29 g/mol
Exact Mass318.06
IUPAC Name2-nitro-2-quinolin-2-ylindene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1(c1ccc2ccccc2n1)[N+](=O)[O-]
InChIInChI=1S/C18H10N2O4/c21-16-12-6-2-3-7-13(12)17(22)18(16,20(23)24)15-10-9-11-5-1-4-8-14(11)19-15/h1-10H
InChIKeyRNBVLGAEGNZYFR-UHFFFAOYSA-N
XLogP2.79
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.79
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 2-nitro-2-quinolin-2-ylindene-1,3-dione?
The IUPAC name of 2-nitro-2-quinolin-2-ylindene-1,3-dione (CID 21240966) is 2-nitro-2-quinolin-2-ylindene-1,3-dione.
What is the SMILES notation for 2-nitro-2-quinolin-2-ylindene-1,3-dione?
The canonical SMILES for 2-nitro-2-quinolin-2-ylindene-1,3-dione is O=C1c2ccccc2C(=O)C1(c1ccc2ccccc2n1)[N+](=O)[O-].
What is the InChIKey of 2-nitro-2-quinolin-2-ylindene-1,3-dione?
The InChIKey is RNBVLGAEGNZYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2O4/c21-16-12-6-2-3-7-13(12)17(22)18(16,20(23)24)15-10-9-11-5-1-4-8-14(11)19-15/h1-10H.
What are the key properties of 2-nitro-2-quinolin-2-ylindene-1,3-dione?
2-nitro-2-quinolin-2-ylindene-1,3-dione has a molecular weight of 318.29 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-2-quinolin-2-ylindene-1,3-dione is sourced from PubChem (CID 21240966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).