1-cyclohexyl-3-(isocyanomethyl)pyrrolidine

C12H20N2 — CID 84772501

IUPAC1-cyclohexyl-3-(isocyanomethyl)pyrrolidine
SMILES[C-]#[N+]CC1CCN(C2CCCCC2)C1
InChIInChI=1S/C12H20N2/c1-13-9-11-7-8-14(10-11)12-5-3-2-4-6-12/h11-12H,2-10H2
InChIKeyPVEXHGPEHSFQNS-UHFFFAOYSA-N
MW192.31 g/mol
LogP2.56
Rot. Bonds2

About 1-cyclohexyl-3-(isocyanomethyl)pyrrolidine

1-cyclohexyl-3-(isocyanomethyl)pyrrolidine (PubChem CID 84772501) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 1-cyclohexyl-3-(isocyanomethyl)pyrrolidine.

Molecular Properties

Compound Name1-cyclohexyl-3-(isocyanomethyl)pyrrolidine
PubChem CID84772501
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name1-cyclohexyl-3-(isocyanomethyl)pyrrolidine
SMILES[C-]#[N+]CC1CCN(C2CCCCC2)C1
InChIInChI=1S/C12H20N2/c1-13-9-11-7-8-14(10-11)12-5-3-2-4-6-12/h11-12H,2-10H2
InChIKeyPVEXHGPEHSFQNS-UHFFFAOYSA-N
XLogP2.56
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-3-(isocyanomethyl)piperidine
CID 84772498
N-[(1-cyclooctylpyrrolidin-3-yl)methyl]propan-2-amine
CID 55083195
(3R)-1-cyclopentylpyrrolidin-3-amine;hydrochloride
CID 90422333
bis(1-cyclopentylpyrrolidin-3-amine);dihydrochloride
CID 173089103
2-(1-cyclooctylpyrrolidin-3-yl)acetamide;methane
CID 173136437
1-cyclohexyl-4-isocyanopiperidine
CID 84772504
1-cyclooctyl-4-ethylpiperidine
CID 166912803
[(3S)-1-cycloheptylpiperidin-3-yl]methanol
CID 40515498
3-(bromomethyl)-1-cyclohexylpiperidine
CID 82937353
1-cyclohexyl-3-methylpyrrolidine
CID 13402657
N-(1-cyclohexylpyrrolidin-3-yl)formamide
CID 88805980
2-[(3R)-1-cyclohexylpiperidin-3-yl]ethanamine
CID 95308858

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(isocyanomethyl)pyrrolidine?
The IUPAC name of 1-cyclohexyl-3-(isocyanomethyl)pyrrolidine (CID 84772501) is 1-cyclohexyl-3-(isocyanomethyl)pyrrolidine.
What is the SMILES notation for 1-cyclohexyl-3-(isocyanomethyl)pyrrolidine?
The canonical SMILES for 1-cyclohexyl-3-(isocyanomethyl)pyrrolidine is [C-]#[N+]CC1CCN(C2CCCCC2)C1.
What is the InChIKey of 1-cyclohexyl-3-(isocyanomethyl)pyrrolidine?
The InChIKey is PVEXHGPEHSFQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2/c1-13-9-11-7-8-14(10-11)12-5-3-2-4-6-12/h11-12H,2-10H2.
What are the key properties of 1-cyclohexyl-3-(isocyanomethyl)pyrrolidine?
1-cyclohexyl-3-(isocyanomethyl)pyrrolidine has a molecular weight of 192.31 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(isocyanomethyl)pyrrolidine is sourced from PubChem (CID 84772501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).