1-[2-(2-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine

C13H16N2O2 — CID 57092279

IUPAC1-[2-(2-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine
SMILESO=[N+]([O-])c1ccccc1CCN1CC=CCC1
InChIInChI=1S/C13H16N2O2/c16-15(17)13-7-3-2-6-12(13)8-11-14-9-4-1-5-10-14/h1-4,6-7H,5,8-11H2
InChIKeyFZRJKSKOHATMMB-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.40
Rot. Bonds4

About 1-[2-(2-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine

1-[2-(2-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine (PubChem CID 57092279) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-[2-(2-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[2-(2-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine
PubChem CID57092279
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-[2-(2-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine
SMILESO=[N+]([O-])c1ccccc1CCN1CC=CCC1
InChIInChI=1S/C13H16N2O2/c16-15(17)13-7-3-2-6-12(13)8-11-14-9-4-1-5-10-14/h1-4,6-7H,5,8-11H2
InChIKeyFZRJKSKOHATMMB-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-[2-(2-nitrophenyl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 19045290
4-methyl-1-[2-(2-nitrophenyl)ethyl]piperidin-3-ol
CID 102959518
[1-[2-(2-nitrophenyl)ethyl]piperidin-3-yl]methanamine
CID 63061791
2-[1-[2-(2-nitrophenyl)ethyl]piperidin-3-yl]acetic acid
CID 63062464
N-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905707
2-(2-nitrophenyl)-N-(2-piperidin-1-ylethyl)ethanamine
CID 63063657
4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
[5-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrophenyl]methanol
CID 114057808
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-ol
CID 56790457
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905304
N-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 28654094
4,4-dimethyl-5-[2-(2-nitrophenyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66242957

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-[2-(2-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine (CID 57092279) is 1-[2-(2-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-[2-(2-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-[2-(2-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine is O=[N+]([O-])c1ccccc1CCN1CC=CCC1.
What is the InChIKey of 1-[2-(2-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine?
The InChIKey is FZRJKSKOHATMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-15(17)13-7-3-2-6-12(13)8-11-14-9-4-1-5-10-14/h1-4,6-7H,5,8-11H2.
What are the key properties of 1-[2-(2-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine?
1-[2-(2-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine has a molecular weight of 232.28 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 57092279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).