4-tert-butyl-2-(1-nitropropan-2-yl)cyclohexan-1-one

C13H23NO3 — CID 545290

IUPAC4-tert-butyl-2-(1-nitropropan-2-yl)cyclohexan-1-one
SMILESCC(C[N+](=O)[O-])C1CC(C(C)(C)C)CCC1=O
InChIInChI=1S/C13H23NO3/c1-9(8-14(16)17)11-7-10(13(2,3)4)5-6-12(11)15/h9-11H,5-8H2,1-4H3
InChIKeyANHQMMGUJDQQGA-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.93
Rot. Bonds3

About 4-tert-butyl-2-(1-nitropropan-2-yl)cyclohexan-1-one

4-tert-butyl-2-(1-nitropropan-2-yl)cyclohexan-1-one (PubChem CID 545290) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-tert-butyl-2-(1-nitropropan-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-(1-nitropropan-2-yl)cyclohexan-1-one
PubChem CID545290
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name4-tert-butyl-2-(1-nitropropan-2-yl)cyclohexan-1-one
SMILESCC(C[N+](=O)[O-])C1CC(C(C)(C)C)CCC1=O
InChIInChI=1S/C13H23NO3/c1-9(8-14(16)17)11-7-10(13(2,3)4)5-6-12(11)15/h9-11H,5-8H2,1-4H3
InChIKeyANHQMMGUJDQQGA-UHFFFAOYSA-N
XLogP2.93
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.93
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-tert-butyl-2-(1-nitropropan-2-yl)cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-(1-nitropropan-2-yl)cyclohexan-1-one (CID 545290) is 4-tert-butyl-2-(1-nitropropan-2-yl)cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-(1-nitropropan-2-yl)cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-(1-nitropropan-2-yl)cyclohexan-1-one is CC(C[N+](=O)[O-])C1CC(C(C)(C)C)CCC1=O.
What is the InChIKey of 4-tert-butyl-2-(1-nitropropan-2-yl)cyclohexan-1-one?
The InChIKey is ANHQMMGUJDQQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9(8-14(16)17)11-7-10(13(2,3)4)5-6-12(11)15/h9-11H,5-8H2,1-4H3.
What are the key properties of 4-tert-butyl-2-(1-nitropropan-2-yl)cyclohexan-1-one?
4-tert-butyl-2-(1-nitropropan-2-yl)cyclohexan-1-one has a molecular weight of 241.33 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(1-nitropropan-2-yl)cyclohexan-1-one is sourced from PubChem (CID 545290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).