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

C10H15NO4 — CID 86219007

IUPAC(2-nitrocyclopent-2-en-1-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CCC=C1[N+](=O)[O-]
InChIInChI=1S/C10H15NO4/c1-10(2,3)9(12)15-8-6-4-5-7(8)11(13)14/h5,8H,4,6H2,1-3H3
InChIKeyDNFVWUDDGXOAPW-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.90
Rot. Bonds2

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

(2-nitrocyclopent-2-en-1-yl) 2,2-dimethylpropanoate (PubChem CID 86219007) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is (2-nitrocyclopent-2-en-1-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2-nitrocyclopent-2-en-1-yl) 2,2-dimethylpropanoate
PubChem CID86219007
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name(2-nitrocyclopent-2-en-1-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CCC=C1[N+](=O)[O-]
InChIInChI=1S/C10H15NO4/c1-10(2,3)9(12)15-8-6-4-5-7(8)11(13)14/h5,8H,4,6H2,1-3H3
InChIKeyDNFVWUDDGXOAPW-UHFFFAOYSA-N
XLogP1.90
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.90
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-nitrocyclopent-2-en-1-yl) 2,2-dimethylpropanoate?
The IUPAC name of (2-nitrocyclopent-2-en-1-yl) 2,2-dimethylpropanoate (CID 86219007) is (2-nitrocyclopent-2-en-1-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (2-nitrocyclopent-2-en-1-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (2-nitrocyclopent-2-en-1-yl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1CCC=C1[N+](=O)[O-].
What is the InChIKey of (2-nitrocyclopent-2-en-1-yl) 2,2-dimethylpropanoate?
The InChIKey is DNFVWUDDGXOAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-10(2,3)9(12)15-8-6-4-5-7(8)11(13)14/h5,8H,4,6H2,1-3H3.
What are the key properties of (2-nitrocyclopent-2-en-1-yl) 2,2-dimethylpropanoate?
(2-nitrocyclopent-2-en-1-yl) 2,2-dimethylpropanoate has a molecular weight of 213.23 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrocyclopent-2-en-1-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 86219007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).