1-(3-chloro-5-isocyanopiperidin-2-yl)-2,2-dimethylpropan-1-one

C11H17ClN2O — CID 176834157

IUPAC1-(3-chloro-5-isocyanopiperidin-2-yl)-2,2-dimethylpropan-1-one
SMILES[C-]#[N+]C1CNC(C(=O)C(C)(C)C)C(Cl)C1
InChIInChI=1S/C11H17ClN2O/c1-11(2,3)10(15)9-8(12)5-7(13-4)6-14-9/h7-9,14H,5-6H2,1-3H3
InChIKeyVEGCBHAJVZIKOK-UHFFFAOYSA-N
MW228.72 g/mol
LogP1.86
Rot. Bonds1

About 1-(3-chloro-5-isocyanopiperidin-2-yl)-2,2-dimethylpropan-1-one

1-(3-chloro-5-isocyanopiperidin-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 176834157) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 1-(3-chloro-5-isocyanopiperidin-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(3-chloro-5-isocyanopiperidin-2-yl)-2,2-dimethylpropan-1-one
PubChem CID176834157
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name1-(3-chloro-5-isocyanopiperidin-2-yl)-2,2-dimethylpropan-1-one
SMILES[C-]#[N+]C1CNC(C(=O)C(C)(C)C)C(Cl)C1
InChIInChI=1S/C11H17ClN2O/c1-11(2,3)10(15)9-8(12)5-7(13-4)6-14-9/h7-9,14H,5-6H2,1-3H3
InChIKeyVEGCBHAJVZIKOK-UHFFFAOYSA-N
XLogP1.86
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-isocyanopiperidin-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(3-chloro-5-isocyanopiperidin-2-yl)-2,2-dimethylpropan-1-one (CID 176834157) is 1-(3-chloro-5-isocyanopiperidin-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(3-chloro-5-isocyanopiperidin-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(3-chloro-5-isocyanopiperidin-2-yl)-2,2-dimethylpropan-1-one is [C-]#[N+]C1CNC(C(=O)C(C)(C)C)C(Cl)C1.
What is the InChIKey of 1-(3-chloro-5-isocyanopiperidin-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is VEGCBHAJVZIKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-11(2,3)10(15)9-8(12)5-7(13-4)6-14-9/h7-9,14H,5-6H2,1-3H3.
What are the key properties of 1-(3-chloro-5-isocyanopiperidin-2-yl)-2,2-dimethylpropan-1-one?
1-(3-chloro-5-isocyanopiperidin-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 228.72 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-isocyanopiperidin-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 176834157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).