4-(isocyanatomethyl)piperidine

C7H12N2O — CID 84762613

IUPAC4-(isocyanatomethyl)piperidine
SMILESO=C=NCC1CCNCC1
InChIInChI=1S/C7H12N2O/c10-6-9-5-7-1-3-8-4-2-7/h7-8H,1-5H2
InChIKeyJQVXJHOHNASNRI-UHFFFAOYSA-N
MW140.19 g/mol
LogP0.32
Rot. Bonds2

About 4-(isocyanatomethyl)piperidine

4-(isocyanatomethyl)piperidine (PubChem CID 84762613) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 4-(isocyanatomethyl)piperidine.

Molecular Properties

Compound Name4-(isocyanatomethyl)piperidine
PubChem CID84762613
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name4-(isocyanatomethyl)piperidine
SMILESO=C=NCC1CCNCC1
InChIInChI=1S/C7H12N2O/c10-6-9-5-7-1-3-8-4-2-7/h7-8H,1-5H2
InChIKeyJQVXJHOHNASNRI-UHFFFAOYSA-N
XLogP0.32
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(isothiocyanatomethyl)pyrrolidine
CID 167718144
4-[(Z)-3-isocyanatoprop-1-enyl]piperidine
CID 117267343
[4-(isocyanatomethyl)cyclohexyl]methyl cyanate;methane
CID 158744160
N-(piperidin-4-ylmethyl)cyclopropanimine
CID 163953059
carbon dioxide;4-propylpiperidine
CID 162153913
[4-(isocyanatomethyl)cyclohexyl]-dimethoxy-methylsilane
CID 59576147
4-(piperidin-4-ylmethyl)piperidine
CID 14123199
2-[4-[[3,5-bis[[4-(isocyanatomethyl)cyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]cyclohexyl]acetonitrile
CID 87168153
2-piperidin-4-ylacetaldehyde
CID 23401441
4-butylpiperidine;isocyanic acid
CID 175010642
1-isocyanato-1,3-bis(isocyanatomethyl)cyclohexane
CID 151555324
piperazine;4-(3-piperidin-4-ylpropyl)piperidine
CID 143744833

Frequently Asked Questions

What is the IUPAC name of 4-(isocyanatomethyl)piperidine?
The IUPAC name of 4-(isocyanatomethyl)piperidine (CID 84762613) is 4-(isocyanatomethyl)piperidine.
What is the SMILES notation for 4-(isocyanatomethyl)piperidine?
The canonical SMILES for 4-(isocyanatomethyl)piperidine is O=C=NCC1CCNCC1.
What is the InChIKey of 4-(isocyanatomethyl)piperidine?
The InChIKey is JQVXJHOHNASNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c10-6-9-5-7-1-3-8-4-2-7/h7-8H,1-5H2.
What are the key properties of 4-(isocyanatomethyl)piperidine?
4-(isocyanatomethyl)piperidine has a molecular weight of 140.19 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isocyanatomethyl)piperidine is sourced from PubChem (CID 84762613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).