[4-(2-nitropropan-2-yl)phenyl]-phenylmethanone

C16H15NO3 — CID 3625573

IUPAC[4-(2-nitropropan-2-yl)phenyl]-phenylmethanone
SMILESCC(C)(c1ccc(C(=O)c2ccccc2)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H15NO3/c1-16(2,17(19)20)14-10-8-13(9-11-14)15(18)12-6-4-3-5-7-12/h3-11H,1-2H3
InChIKeyZPIBPFBKDWRMRR-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.43
Rot. Bonds4

About [4-(2-nitropropan-2-yl)phenyl]-phenylmethanone

[4-(2-nitropropan-2-yl)phenyl]-phenylmethanone (PubChem CID 3625573) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is [4-(2-nitropropan-2-yl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-(2-nitropropan-2-yl)phenyl]-phenylmethanone
PubChem CID3625573
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name[4-(2-nitropropan-2-yl)phenyl]-phenylmethanone
SMILESCC(C)(c1ccc(C(=O)c2ccccc2)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H15NO3/c1-16(2,17(19)20)14-10-8-13(9-11-14)15(18)12-6-4-3-5-7-12/h3-11H,1-2H3
InChIKeyZPIBPFBKDWRMRR-UHFFFAOYSA-N
XLogP3.43
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.43
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 [4-(2-nitropropan-2-yl)phenyl]-phenylmethanone?
The IUPAC name of [4-(2-nitropropan-2-yl)phenyl]-phenylmethanone (CID 3625573) is [4-(2-nitropropan-2-yl)phenyl]-phenylmethanone.
What is the SMILES notation for [4-(2-nitropropan-2-yl)phenyl]-phenylmethanone?
The canonical SMILES for [4-(2-nitropropan-2-yl)phenyl]-phenylmethanone is CC(C)(c1ccc(C(=O)c2ccccc2)cc1)[N+](=O)[O-].
What is the InChIKey of [4-(2-nitropropan-2-yl)phenyl]-phenylmethanone?
The InChIKey is ZPIBPFBKDWRMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-16(2,17(19)20)14-10-8-13(9-11-14)15(18)12-6-4-3-5-7-12/h3-11H,1-2H3.
What are the key properties of [4-(2-nitropropan-2-yl)phenyl]-phenylmethanone?
[4-(2-nitropropan-2-yl)phenyl]-phenylmethanone has a molecular weight of 269.30 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-nitropropan-2-yl)phenyl]-phenylmethanone is sourced from PubChem (CID 3625573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).