2-(isocyanatomethyl)-1-methylpiperidine

C8H14N2O — CID 21030173

IUPAC2-(isocyanatomethyl)-1-methylpiperidine
SMILESCN1CCCCC1CN=C=O
InChIInChI=1S/C8H14N2O/c1-10-5-3-2-4-8(10)6-9-7-11/h8H,2-6H2,1H3
InChIKeyQKJGWQWFPZETOG-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.81
Rot. Bonds2

About 2-(isocyanatomethyl)-1-methylpiperidine

2-(isocyanatomethyl)-1-methylpiperidine (PubChem CID 21030173) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-(isocyanatomethyl)-1-methylpiperidine.

Molecular Properties

Compound Name2-(isocyanatomethyl)-1-methylpiperidine
PubChem CID21030173
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name2-(isocyanatomethyl)-1-methylpiperidine
SMILESCN1CCCCC1CN=C=O
InChIInChI=1S/C8H14N2O/c1-10-5-3-2-4-8(10)6-9-7-11/h8H,2-6H2,1H3
InChIKeyQKJGWQWFPZETOG-UHFFFAOYSA-N
XLogP0.81
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2-(isocyanatomethyl)-1-methylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-2-(nitrosomethyl)pyrrolidine
CID 142961038
1-methyl-2-[(1-methylpiperidin-2-yl)methyl]piperidine
CID 54394556
(2R)-2-ethyl-1-methylpiperidine
CID 67552955
2-(chloromethyl)-1-methylpiperidine;hydrochloride
CID 12644392
(2S)-2-(2,2-dimethylpropyl)-1-methylpiperidine
CID 58874495
(2S)-1-methyl-2-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 10920923
1-methyl-2-(2-methylpropyl)azepane
CID 130636029
N-methyl-N-[(1-methylpiperidin-2-yl)methyl]hydroxylamine
CID 105431089
[(2S)-1-methylpiperidin-2-yl]methylhydrazine
CID 45087985
N-[(1-methylpiperidin-2-yl)methyl]hydroxylamine
CID 82684324
2-[(1-methylpyrrolidin-2-yl)methylimino]imidazolidine-4,5-dione
CID 136731515
2-(1-methylpiperidin-2-yl)ethanesulfonamide
CID 107912942

Frequently Asked Questions

What is the IUPAC name of 2-(isocyanatomethyl)-1-methylpiperidine?
The IUPAC name of 2-(isocyanatomethyl)-1-methylpiperidine (CID 21030173) is 2-(isocyanatomethyl)-1-methylpiperidine.
What is the SMILES notation for 2-(isocyanatomethyl)-1-methylpiperidine?
The canonical SMILES for 2-(isocyanatomethyl)-1-methylpiperidine is CN1CCCCC1CN=C=O.
What is the InChIKey of 2-(isocyanatomethyl)-1-methylpiperidine?
The InChIKey is QKJGWQWFPZETOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-10-5-3-2-4-8(10)6-9-7-11/h8H,2-6H2,1H3.
What are the key properties of 2-(isocyanatomethyl)-1-methylpiperidine?
2-(isocyanatomethyl)-1-methylpiperidine has a molecular weight of 154.21 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isocyanatomethyl)-1-methylpiperidine is sourced from PubChem (CID 21030173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).