4-tert-butyl-2-nitrocyclohexan-1-one

C10H17NO3 — CID 545769

IUPAC4-tert-butyl-2-nitrocyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C([N+](=O)[O-])C1
InChIInChI=1S/C10H17NO3/c1-10(2,3)7-4-5-9(12)8(6-7)11(13)14/h7-8H,4-6H2,1-3H3
InChIKeySZYPXDHZQCNDJP-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.05
Rot. Bonds1

About 4-tert-butyl-2-nitrocyclohexan-1-one

4-tert-butyl-2-nitrocyclohexan-1-one (PubChem CID 545769) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-tert-butyl-2-nitrocyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-nitrocyclohexan-1-one
PubChem CID545769
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name4-tert-butyl-2-nitrocyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C([N+](=O)[O-])C1
InChIInChI=1S/C10H17NO3/c1-10(2,3)7-4-5-9(12)8(6-7)11(13)14/h7-8H,4-6H2,1-3H3
InChIKeySZYPXDHZQCNDJP-UHFFFAOYSA-N
XLogP2.05
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.05
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-nitrocyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-nitrocyclohexan-1-one (CID 545769) is 4-tert-butyl-2-nitrocyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-nitrocyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-nitrocyclohexan-1-one is CC(C)(C)C1CCC(=O)C([N+](=O)[O-])C1.
What is the InChIKey of 4-tert-butyl-2-nitrocyclohexan-1-one?
The InChIKey is SZYPXDHZQCNDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-10(2,3)7-4-5-9(12)8(6-7)11(13)14/h7-8H,4-6H2,1-3H3.
What are the key properties of 4-tert-butyl-2-nitrocyclohexan-1-one?
4-tert-butyl-2-nitrocyclohexan-1-one has a molecular weight of 199.25 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-nitrocyclohexan-1-one is sourced from PubChem (CID 545769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).