2-(3-tert-butylphenyl)-2-nitrocyclohexan-1-one

C16H21NO3 — CID 59599162

IUPAC2-(3-tert-butylphenyl)-2-nitrocyclohexan-1-one
SMILESCC(C)(C)c1cccc(C2([N+](=O)[O-])CCCCC2=O)c1
InChIInChI=1S/C16H21NO3/c1-15(2,3)12-7-6-8-13(11-12)16(17(19)20)10-5-4-9-14(16)18/h6-8,11H,4-5,9-10H2,1-3H3
InChIKeyVBKGGUFNQCNFCB-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.60
Rot. Bonds2

About 2-(3-tert-butylphenyl)-2-nitrocyclohexan-1-one

2-(3-tert-butylphenyl)-2-nitrocyclohexan-1-one (PubChem CID 59599162) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(3-tert-butylphenyl)-2-nitrocyclohexan-1-one.

Molecular Properties

Compound Name2-(3-tert-butylphenyl)-2-nitrocyclohexan-1-one
PubChem CID59599162
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-(3-tert-butylphenyl)-2-nitrocyclohexan-1-one
SMILESCC(C)(C)c1cccc(C2([N+](=O)[O-])CCCCC2=O)c1
InChIInChI=1S/C16H21NO3/c1-15(2,3)12-7-6-8-13(11-12)16(17(19)20)10-5-4-9-14(16)18/h6-8,11H,4-5,9-10H2,1-3H3
InChIKeyVBKGGUFNQCNFCB-UHFFFAOYSA-N
XLogP3.60
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.60
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-(3-tert-butylphenyl)-2-nitrocyclohexan-1-one?
The IUPAC name of 2-(3-tert-butylphenyl)-2-nitrocyclohexan-1-one (CID 59599162) is 2-(3-tert-butylphenyl)-2-nitrocyclohexan-1-one.
What is the SMILES notation for 2-(3-tert-butylphenyl)-2-nitrocyclohexan-1-one?
The canonical SMILES for 2-(3-tert-butylphenyl)-2-nitrocyclohexan-1-one is CC(C)(C)c1cccc(C2([N+](=O)[O-])CCCCC2=O)c1.
What is the InChIKey of 2-(3-tert-butylphenyl)-2-nitrocyclohexan-1-one?
The InChIKey is VBKGGUFNQCNFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-15(2,3)12-7-6-8-13(11-12)16(17(19)20)10-5-4-9-14(16)18/h6-8,11H,4-5,9-10H2,1-3H3.
What are the key properties of 2-(3-tert-butylphenyl)-2-nitrocyclohexan-1-one?
2-(3-tert-butylphenyl)-2-nitrocyclohexan-1-one has a molecular weight of 275.35 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylphenyl)-2-nitrocyclohexan-1-one is sourced from PubChem (CID 59599162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).