2-benzhydryl-2-nitroindene-1,3-dione

C22H15NO4 — CID 2272940

IUPAC2-benzhydryl-2-nitroindene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1(C(c1ccccc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C22H15NO4/c24-20-17-13-7-8-14-18(17)21(25)22(20,23(26)27)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H
InChIKeyZCXISFVVBPJGCV-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.91
Rot. Bonds4

About 2-benzhydryl-2-nitroindene-1,3-dione

2-benzhydryl-2-nitroindene-1,3-dione (PubChem CID 2272940) has the molecular formula C22H15NO4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-benzhydryl-2-nitroindene-1,3-dione.

Molecular Properties

Compound Name2-benzhydryl-2-nitroindene-1,3-dione
PubChem CID2272940
Molecular FormulaC22H15NO4
Molecular Weight357.37 g/mol
Exact Mass357.10
IUPAC Name2-benzhydryl-2-nitroindene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1(C(c1ccccc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C22H15NO4/c24-20-17-13-7-8-14-18(17)21(25)22(20,23(26)27)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H
InChIKeyZCXISFVVBPJGCV-UHFFFAOYSA-N
XLogP3.91
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-benzhydryl-2-nitroindene-1,3-dione?
The IUPAC name of 2-benzhydryl-2-nitroindene-1,3-dione (CID 2272940) is 2-benzhydryl-2-nitroindene-1,3-dione.
What is the SMILES notation for 2-benzhydryl-2-nitroindene-1,3-dione?
The canonical SMILES for 2-benzhydryl-2-nitroindene-1,3-dione is O=C1c2ccccc2C(=O)C1(C(c1ccccc1)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 2-benzhydryl-2-nitroindene-1,3-dione?
The InChIKey is ZCXISFVVBPJGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO4/c24-20-17-13-7-8-14-18(17)21(25)22(20,23(26)27)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H.
What are the key properties of 2-benzhydryl-2-nitroindene-1,3-dione?
2-benzhydryl-2-nitroindene-1,3-dione has a molecular weight of 357.37 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-2-nitroindene-1,3-dione is sourced from PubChem (CID 2272940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).