4-(2-ethoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine

C13H16N2O3 — CID 168896943

IUPAC4-(2-ethoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine
SMILESCCOc1cc([N+](=O)[O-])ccc1C1=CCNCC1
InChIInChI=1S/C13H16N2O3/c1-2-18-13-9-11(15(16)17)3-4-12(13)10-5-7-14-8-6-10/h3-5,9,14H,2,6-8H2,1H3
InChIKeyLQUZJOUYVACOJK-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.37
Rot. Bonds4

About 4-(2-ethoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine

4-(2-ethoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine (PubChem CID 168896943) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-(2-ethoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-(2-ethoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine
PubChem CID168896943
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-(2-ethoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine
SMILESCCOc1cc([N+](=O)[O-])ccc1C1=CCNCC1
InChIInChI=1S/C13H16N2O3/c1-2-18-13-9-11(15(16)17)3-4-12(13)10-5-7-14-8-6-10/h3-5,9,14H,2,6-8H2,1H3
InChIKeyLQUZJOUYVACOJK-UHFFFAOYSA-N
XLogP2.37
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-(2-methyl-4-nitrophenyl)-2,3,4,7-tetrahydro-1H-azepine
CID 171834653
5-(2-ethoxy-4-nitrophenyl)-1,3-oxazole
CID 18465929
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
[(Z)-[5-(2-ethoxy-4-nitrophenyl)furan-2-yl]methylideneamino] acetate
CID 97032883
2-ethoxy-1-(methoxymethoxy)-4-nitrobenzene
CID 175152816
4-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;hydrochloride
CID 57416165
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
(2-ethoxy-5-nitrophenyl)methanamine
CID 43472563
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
1-chloro-2-(2-ethoxyphenyl)-4-nitrobenzene
CID 91404265
6-ethoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 59559466
3-[(2-methoxy-5-nitrophenoxy)methyl]azetidine
CID 112745306

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-(2-ethoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine (CID 168896943) is 4-(2-ethoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-(2-ethoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-(2-ethoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine is CCOc1cc([N+](=O)[O-])ccc1C1=CCNCC1.
What is the InChIKey of 4-(2-ethoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is LQUZJOUYVACOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-18-13-9-11(15(16)17)3-4-12(13)10-5-7-14-8-6-10/h3-5,9,14H,2,6-8H2,1H3.
What are the key properties of 4-(2-ethoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine?
4-(2-ethoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 248.28 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 168896943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).