2-nitro-2-(3-oxo-1,3-diphenylpropyl)indene-1,3-dione

C24H17NO5 — CID 2834128

IUPAC2-nitro-2-(3-oxo-1,3-diphenylpropyl)indene-1,3-dione
SMILESO=C(CC(c1ccccc1)C1([N+](=O)[O-])C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C24H17NO5/c26-21(17-11-5-2-6-12-17)15-20(16-9-3-1-4-10-16)24(25(29)30)22(27)18-13-7-8-14-19(18)23(24)28/h1-14,20H,15H2
InChIKeyOCPVLXZZXNCLRR-UHFFFAOYSA-N
MW399.40 g/mol
LogP4.14
Rot. Bonds6

About 2-nitro-2-(3-oxo-1,3-diphenylpropyl)indene-1,3-dione

2-nitro-2-(3-oxo-1,3-diphenylpropyl)indene-1,3-dione (PubChem CID 2834128) has the molecular formula C24H17NO5 and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-nitro-2-(3-oxo-1,3-diphenylpropyl)indene-1,3-dione.

Molecular Properties

Compound Name2-nitro-2-(3-oxo-1,3-diphenylpropyl)indene-1,3-dione
PubChem CID2834128
Molecular FormulaC24H17NO5
Molecular Weight399.40 g/mol
Exact Mass399.11
IUPAC Name2-nitro-2-(3-oxo-1,3-diphenylpropyl)indene-1,3-dione
SMILESO=C(CC(c1ccccc1)C1([N+](=O)[O-])C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C24H17NO5/c26-21(17-11-5-2-6-12-17)15-20(16-9-3-1-4-10-16)24(25(29)30)22(27)18-13-7-8-14-19(18)23(24)28/h1-14,20H,15H2
InChIKeyOCPVLXZZXNCLRR-UHFFFAOYSA-N
XLogP4.14
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 54.14
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-(3-oxo-1,3-diphenylpropyl)indene-1,3-dione?
The IUPAC name of 2-nitro-2-(3-oxo-1,3-diphenylpropyl)indene-1,3-dione (CID 2834128) is 2-nitro-2-(3-oxo-1,3-diphenylpropyl)indene-1,3-dione.
What is the SMILES notation for 2-nitro-2-(3-oxo-1,3-diphenylpropyl)indene-1,3-dione?
The canonical SMILES for 2-nitro-2-(3-oxo-1,3-diphenylpropyl)indene-1,3-dione is O=C(CC(c1ccccc1)C1([N+](=O)[O-])C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of 2-nitro-2-(3-oxo-1,3-diphenylpropyl)indene-1,3-dione?
The InChIKey is OCPVLXZZXNCLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO5/c26-21(17-11-5-2-6-12-17)15-20(16-9-3-1-4-10-16)24(25(29)30)22(27)18-13-7-8-14-19(18)23(24)28/h1-14,20H,15H2.
What are the key properties of 2-nitro-2-(3-oxo-1,3-diphenylpropyl)indene-1,3-dione?
2-nitro-2-(3-oxo-1,3-diphenylpropyl)indene-1,3-dione has a molecular weight of 399.40 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-2-(3-oxo-1,3-diphenylpropyl)indene-1,3-dione is sourced from PubChem (CID 2834128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).