2,2-dimethyl-6-nitro-6-prop-2-enylcyclohexan-1-one

C11H17NO3 — CID 85280087

IUPAC2,2-dimethyl-6-nitro-6-prop-2-enylcyclohexan-1-one
SMILESC=CCC1([N+](=O)[O-])CCCC(C)(C)C1=O
InChIInChI=1S/C11H17NO3/c1-4-6-11(12(14)15)8-5-7-10(2,3)9(11)13/h4H,1,5-8H2,2-3H3
InChIKeyPTGJIKGNKPOATK-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.36
Rot. Bonds3

About 2,2-dimethyl-6-nitro-6-prop-2-enylcyclohexan-1-one

2,2-dimethyl-6-nitro-6-prop-2-enylcyclohexan-1-one (PubChem CID 85280087) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2,2-dimethyl-6-nitro-6-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-6-nitro-6-prop-2-enylcyclohexan-1-one
PubChem CID85280087
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2,2-dimethyl-6-nitro-6-prop-2-enylcyclohexan-1-one
SMILESC=CCC1([N+](=O)[O-])CCCC(C)(C)C1=O
InChIInChI=1S/C11H17NO3/c1-4-6-11(12(14)15)8-5-7-10(2,3)9(11)13/h4H,1,5-8H2,2-3H3
InChIKeyPTGJIKGNKPOATK-UHFFFAOYSA-N
XLogP2.36
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-dimethyl-6-nitro-6-prop-2-enylcyclohexan-1-one?
The IUPAC name of 2,2-dimethyl-6-nitro-6-prop-2-enylcyclohexan-1-one (CID 85280087) is 2,2-dimethyl-6-nitro-6-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for 2,2-dimethyl-6-nitro-6-prop-2-enylcyclohexan-1-one?
The canonical SMILES for 2,2-dimethyl-6-nitro-6-prop-2-enylcyclohexan-1-one is C=CCC1([N+](=O)[O-])CCCC(C)(C)C1=O.
What is the InChIKey of 2,2-dimethyl-6-nitro-6-prop-2-enylcyclohexan-1-one?
The InChIKey is PTGJIKGNKPOATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-4-6-11(12(14)15)8-5-7-10(2,3)9(11)13/h4H,1,5-8H2,2-3H3.
What are the key properties of 2,2-dimethyl-6-nitro-6-prop-2-enylcyclohexan-1-one?
2,2-dimethyl-6-nitro-6-prop-2-enylcyclohexan-1-one has a molecular weight of 211.26 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-nitro-6-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 85280087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).