1-benzyl-2-(nitromethyl)pyrrolidine

C12H16N2O2 — CID 25198322

IUPAC1-benzyl-2-(nitromethyl)pyrrolidine
SMILESO=[N+]([O-])CC1CCCN1Cc1ccccc1
InChIInChI=1S/C12H16N2O2/c15-14(16)10-12-7-4-8-13(12)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
InChIKeyOHPINYFITCTHCK-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.93
Rot. Bonds4

About 1-benzyl-2-(nitromethyl)pyrrolidine

1-benzyl-2-(nitromethyl)pyrrolidine (PubChem CID 25198322) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-benzyl-2-(nitromethyl)pyrrolidine.

Molecular Properties

Compound Name1-benzyl-2-(nitromethyl)pyrrolidine
PubChem CID25198322
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1-benzyl-2-(nitromethyl)pyrrolidine
SMILESO=[N+]([O-])CC1CCCN1Cc1ccccc1
InChIInChI=1S/C12H16N2O2/c15-14(16)10-12-7-4-8-13(12)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
InChIKeyOHPINYFITCTHCK-UHFFFAOYSA-N
XLogP1.93
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

[(2S)-1-benzylpyrrolidin-2-yl]methanamine;hydrochloride
CID 22856183
1-benzyl-2-[(E)-2-nitroethenyl]pyrrolidine
CID 130137463
2-[(2R)-1-benzylpyrrolidin-2-yl]acetonitrile
CID 124565775
2-(1-benzylpyrrolidin-2-yl)-1-phenylethanone
CID 122375252
2-(1-benzylpyrrolidin-2-yl)ethanol;ethane
CID 142002278
1-benzyl-2-(2-chloroethyl)piperidine
CID 18473722
(2R)-1-benzyl-2-(bromomethyl)piperidine;hydrochloride
CID 67264853
N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]ethanamine
CID 94499350
2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl-cyclopropylamino]acetic acid
CID 96552797
(2S)-1-benzyl-2-propylpiperidine
CID 71407726
N-[(1-benzylpyrrolidin-2-yl)methyl]-2-methylpropan-2-amine
CID 62580013
N-[(1-benzylpyrrolidin-2-yl)methyl]-N-methylcarbamoyl chloride
CID 82379734

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(nitromethyl)pyrrolidine?
The IUPAC name of 1-benzyl-2-(nitromethyl)pyrrolidine (CID 25198322) is 1-benzyl-2-(nitromethyl)pyrrolidine.
What is the SMILES notation for 1-benzyl-2-(nitromethyl)pyrrolidine?
The canonical SMILES for 1-benzyl-2-(nitromethyl)pyrrolidine is O=[N+]([O-])CC1CCCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(nitromethyl)pyrrolidine?
The InChIKey is OHPINYFITCTHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c15-14(16)10-12-7-4-8-13(12)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2.
What are the key properties of 1-benzyl-2-(nitromethyl)pyrrolidine?
1-benzyl-2-(nitromethyl)pyrrolidine has a molecular weight of 220.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(nitromethyl)pyrrolidine is sourced from PubChem (CID 25198322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).