(2-nitrocyclohex-2-en-1-yl) 2,2-dimethylpropanoate

C11H17NO4 — CID 12807958

IUPAC(2-nitrocyclohex-2-en-1-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CCCC=C1[N+](=O)[O-]
InChIInChI=1S/C11H17NO4/c1-11(2,3)10(13)16-9-7-5-4-6-8(9)12(14)15/h6,9H,4-5,7H2,1-3H3
InChIKeyWCJVQIMRZWCGIU-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.29
Rot. Bonds2

About (2-nitrocyclohex-2-en-1-yl) 2,2-dimethylpropanoate

(2-nitrocyclohex-2-en-1-yl) 2,2-dimethylpropanoate (PubChem CID 12807958) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (2-nitrocyclohex-2-en-1-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2-nitrocyclohex-2-en-1-yl) 2,2-dimethylpropanoate
PubChem CID12807958
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(2-nitrocyclohex-2-en-1-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CCCC=C1[N+](=O)[O-]
InChIInChI=1S/C11H17NO4/c1-11(2,3)10(13)16-9-7-5-4-6-8(9)12(14)15/h6,9H,4-5,7H2,1-3H3
InChIKeyWCJVQIMRZWCGIU-UHFFFAOYSA-N
XLogP2.29
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-nitrocyclohex-2-en-1-yl) 2,2-dimethylpropanoate?
The IUPAC name of (2-nitrocyclohex-2-en-1-yl) 2,2-dimethylpropanoate (CID 12807958) is (2-nitrocyclohex-2-en-1-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (2-nitrocyclohex-2-en-1-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (2-nitrocyclohex-2-en-1-yl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1CCCC=C1[N+](=O)[O-].
What is the InChIKey of (2-nitrocyclohex-2-en-1-yl) 2,2-dimethylpropanoate?
The InChIKey is WCJVQIMRZWCGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2,3)10(13)16-9-7-5-4-6-8(9)12(14)15/h6,9H,4-5,7H2,1-3H3.
What are the key properties of (2-nitrocyclohex-2-en-1-yl) 2,2-dimethylpropanoate?
(2-nitrocyclohex-2-en-1-yl) 2,2-dimethylpropanoate has a molecular weight of 227.26 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrocyclohex-2-en-1-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 12807958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).