2-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione

C23H17NO4 — CID 7230046

IUPAC2-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1(c1ccccc1)[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C23H17NO4/c25-21-18-13-7-8-14-19(18)22(26)23(21,17-11-5-2-6-12-17)20(15-24(27)28)16-9-3-1-4-10-16/h1-14,20H,15H2/t20-/m0/s1
InChIKeyGNCSZDTTZPLKJL-FQEVSTJZSA-N
MW371.39 g/mol
LogP4.06
Rot. Bonds5

About 2-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione

2-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione (PubChem CID 7230046) has the molecular formula C23H17NO4 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione
PubChem CID7230046
Molecular FormulaC23H17NO4
Molecular Weight371.39 g/mol
Exact Mass371.12
IUPAC Name2-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1(c1ccccc1)[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C23H17NO4/c25-21-18-13-7-8-14-19(18)22(26)23(21,17-11-5-2-6-12-17)20(15-24(27)28)16-9-3-1-4-10-16/h1-14,20H,15H2/t20-/m0/s1
InChIKeyGNCSZDTTZPLKJL-FQEVSTJZSA-N
XLogP4.06
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.06
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-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione?
The IUPAC name of 2-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione (CID 7230046) is 2-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione.
What is the SMILES notation for 2-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione?
The canonical SMILES for 2-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione is O=C1c2ccccc2C(=O)C1(c1ccccc1)[C@@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione?
The InChIKey is GNCSZDTTZPLKJL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H17NO4/c25-21-18-13-7-8-14-19(18)22(26)23(21,17-11-5-2-6-12-17)20(15-24(27)28)16-9-3-1-4-10-16/h1-14,20H,15H2/t20-/m0/s1.
What are the key properties of 2-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione?
2-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione has a molecular weight of 371.39 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione is sourced from PubChem (CID 7230046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).