(3-oxo-2-phenylinden-1-yl) 3-nitrobenzoate

C22H13NO5 — CID 591471

IUPAC(3-oxo-2-phenylinden-1-yl) 3-nitrobenzoate
SMILESO=C(OC1=C(c2ccccc2)C(=O)c2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H13NO5/c24-20-17-11-4-5-12-18(17)21(19(20)14-7-2-1-3-8-14)28-22(25)15-9-6-10-16(13-15)23(26)27/h1-13H
InChIKeyQHUNSTFNXSLQAH-UHFFFAOYSA-N
MW371.35 g/mol
LogP4.52
Rot. Bonds4

About (3-oxo-2-phenylinden-1-yl) 3-nitrobenzoate

(3-oxo-2-phenylinden-1-yl) 3-nitrobenzoate (PubChem CID 591471) has the molecular formula C22H13NO5 and a molecular weight of 371.35 g/mol. Its IUPAC name is (3-oxo-2-phenylinden-1-yl) 3-nitrobenzoate.

Molecular Properties

Compound Name(3-oxo-2-phenylinden-1-yl) 3-nitrobenzoate
PubChem CID591471
Molecular FormulaC22H13NO5
Molecular Weight371.35 g/mol
Exact Mass371.08
IUPAC Name(3-oxo-2-phenylinden-1-yl) 3-nitrobenzoate
SMILESO=C(OC1=C(c2ccccc2)C(=O)c2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H13NO5/c24-20-17-11-4-5-12-18(17)21(19(20)14-7-2-1-3-8-14)28-22(25)15-9-6-10-16(13-15)23(26)27/h1-13H
InChIKeyQHUNSTFNXSLQAH-UHFFFAOYSA-N
XLogP4.52
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 54.52
H-Bond Donors ≤ 50
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-2-phenylinden-1-yl) 3-nitrobenzoate?
The IUPAC name of (3-oxo-2-phenylinden-1-yl) 3-nitrobenzoate (CID 591471) is (3-oxo-2-phenylinden-1-yl) 3-nitrobenzoate.
What is the SMILES notation for (3-oxo-2-phenylinden-1-yl) 3-nitrobenzoate?
The canonical SMILES for (3-oxo-2-phenylinden-1-yl) 3-nitrobenzoate is O=C(OC1=C(c2ccccc2)C(=O)c2ccccc21)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-oxo-2-phenylinden-1-yl) 3-nitrobenzoate?
The InChIKey is QHUNSTFNXSLQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO5/c24-20-17-11-4-5-12-18(17)21(19(20)14-7-2-1-3-8-14)28-22(25)15-9-6-10-16(13-15)23(26)27/h1-13H.
What are the key properties of (3-oxo-2-phenylinden-1-yl) 3-nitrobenzoate?
(3-oxo-2-phenylinden-1-yl) 3-nitrobenzoate has a molecular weight of 371.35 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-2-phenylinden-1-yl) 3-nitrobenzoate is sourced from PubChem (CID 591471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).