1-benzyl-2-[(E)-2-nitroethenyl]pyrrolidine

C13H16N2O2 — CID 130137463

IUPAC1-benzyl-2-[(E)-2-nitroethenyl]pyrrolidine
SMILESO=[N+]([O-])/C=C/C1CCCN1Cc1ccccc1
InChIInChI=1S/C13H16N2O2/c16-15(17)10-8-13-7-4-9-14(13)11-12-5-2-1-3-6-12/h1-3,5-6,8,10,13H,4,7,9,11H2/b10-8+
InChIKeyBHXJLVRHLWXQBX-CSKARUKUSA-N
MW232.28 g/mol
LogP2.44
Rot. Bonds4

About 1-benzyl-2-[(E)-2-nitroethenyl]pyrrolidine

1-benzyl-2-[(E)-2-nitroethenyl]pyrrolidine (PubChem CID 130137463) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-benzyl-2-[(E)-2-nitroethenyl]pyrrolidine.

Molecular Properties

Compound Name1-benzyl-2-[(E)-2-nitroethenyl]pyrrolidine
PubChem CID130137463
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-benzyl-2-[(E)-2-nitroethenyl]pyrrolidine
SMILESO=[N+]([O-])/C=C/C1CCCN1Cc1ccccc1
InChIInChI=1S/C13H16N2O2/c16-15(17)10-8-13-7-4-9-14(13)11-12-5-2-1-3-6-12/h1-3,5-6,8,10,13H,4,7,9,11H2/b10-8+
InChIKeyBHXJLVRHLWXQBX-CSKARUKUSA-N
XLogP2.44
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.44
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

1-benzyl-2-[(E)-2-phenylethenyl]pyrrolidine
CID 10563534
(2R)-1-benzyl-2-[(E)-3-phenylprop-1-enyl]piperidine
CID 11022672
1-benzyl-2-[(E)-but-1-en-3-ynyl]piperidine
CID 15867084
1-benzyl-2-(nitromethyl)pyrrolidine
CID 25198322
1-benzyl-N-[(Z)-2-nitroethenyl]azocan-5-amine
CID 59983171
1-benzyl-2-[(Z)-2-methoxyethenyl]piperidine
CID 102408699
ethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate
CID 100980748
(2S)-1-benzyl-2-[(E)-3-(2,6-dimethylphenyl)prop-1-enyl]piperidine
CID 100963528
(2S)-1-(2-phenylethyl)pyrrolidine-2-carbaldehyde
CID 89344949
1-benzyl-3-methylpiperidine-2-carbaldehyde
CID 100994967
2-(1-benzylpyrrolidin-2-yl)-1-phenylethanone
CID 122375252
(2R,3S)-1-benzyl-2-cyclopropyl-3-nitropyrrolidine
CID 155414561

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[(E)-2-nitroethenyl]pyrrolidine?
The IUPAC name of 1-benzyl-2-[(E)-2-nitroethenyl]pyrrolidine (CID 130137463) is 1-benzyl-2-[(E)-2-nitroethenyl]pyrrolidine.
What is the SMILES notation for 1-benzyl-2-[(E)-2-nitroethenyl]pyrrolidine?
The canonical SMILES for 1-benzyl-2-[(E)-2-nitroethenyl]pyrrolidine is O=[N+]([O-])/C=C/C1CCCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-[(E)-2-nitroethenyl]pyrrolidine?
The InChIKey is BHXJLVRHLWXQBX-CSKARUKUSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-15(17)10-8-13-7-4-9-14(13)11-12-5-2-1-3-6-12/h1-3,5-6,8,10,13H,4,7,9,11H2/b10-8+.
What are the key properties of 1-benzyl-2-[(E)-2-nitroethenyl]pyrrolidine?
1-benzyl-2-[(E)-2-nitroethenyl]pyrrolidine has a molecular weight of 232.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[(E)-2-nitroethenyl]pyrrolidine is sourced from PubChem (CID 130137463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).