2-(2-methyl-2-nitropropyl)-2,3-dihydroinden-1-one

C13H15NO3 — CID 12733660

IUPAC2-(2-methyl-2-nitropropyl)-2,3-dihydroinden-1-one
SMILESCC(C)(CC1Cc2ccccc2C1=O)[N+](=O)[O-]
InChIInChI=1S/C13H15NO3/c1-13(2,14(16)17)8-10-7-9-5-3-4-6-11(9)12(10)15/h3-6,10H,7-8H2,1-2H3
InChIKeySIBWLMCNCLMZLB-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.49
Rot. Bonds3

About 2-(2-methyl-2-nitropropyl)-2,3-dihydroinden-1-one

2-(2-methyl-2-nitropropyl)-2,3-dihydroinden-1-one (PubChem CID 12733660) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(2-methyl-2-nitropropyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-(2-methyl-2-nitropropyl)-2,3-dihydroinden-1-one
PubChem CID12733660
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-(2-methyl-2-nitropropyl)-2,3-dihydroinden-1-one
SMILESCC(C)(CC1Cc2ccccc2C1=O)[N+](=O)[O-]
InChIInChI=1S/C13H15NO3/c1-13(2,14(16)17)8-10-7-9-5-3-4-6-11(9)12(10)15/h3-6,10H,7-8H2,1-2H3
InChIKeySIBWLMCNCLMZLB-UHFFFAOYSA-N
XLogP2.49
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(2-methyl-2-nitropropyl)-2,3-dihydroinden-1-one?
The IUPAC name of 2-(2-methyl-2-nitropropyl)-2,3-dihydroinden-1-one (CID 12733660) is 2-(2-methyl-2-nitropropyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-(2-methyl-2-nitropropyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 2-(2-methyl-2-nitropropyl)-2,3-dihydroinden-1-one is CC(C)(CC1Cc2ccccc2C1=O)[N+](=O)[O-].
What is the InChIKey of 2-(2-methyl-2-nitropropyl)-2,3-dihydroinden-1-one?
The InChIKey is SIBWLMCNCLMZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-13(2,14(16)17)8-10-7-9-5-3-4-6-11(9)12(10)15/h3-6,10H,7-8H2,1-2H3.
What are the key properties of 2-(2-methyl-2-nitropropyl)-2,3-dihydroinden-1-one?
2-(2-methyl-2-nitropropyl)-2,3-dihydroinden-1-one has a molecular weight of 233.27 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-2-nitropropyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 12733660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).