2-[[1-(3-nitrophenyl)-2H-pyridin-5-yl]methyl]quinoline

C21H17N3O2 — CID 69374142

IUPAC2-[[1-(3-nitrophenyl)-2H-pyridin-5-yl]methyl]quinoline
SMILESO=[N+]([O-])c1cccc(N2C=C(Cc3ccc4ccccc4n3)C=CC2)c1
InChIInChI=1S/C21H17N3O2/c25-24(26)20-8-3-7-19(14-20)23-12-4-5-16(15-23)13-18-11-10-17-6-1-2-9-21(17)22-18/h1-11,14-15H,12-13H2
InChIKeyGRGPHXWYYODJQJ-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.65
Rot. Bonds4

About 2-[[1-(3-nitrophenyl)-2H-pyridin-5-yl]methyl]quinoline

2-[[1-(3-nitrophenyl)-2H-pyridin-5-yl]methyl]quinoline (PubChem CID 69374142) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-[[1-(3-nitrophenyl)-2H-pyridin-5-yl]methyl]quinoline.

Molecular Properties

Compound Name2-[[1-(3-nitrophenyl)-2H-pyridin-5-yl]methyl]quinoline
PubChem CID69374142
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name2-[[1-(3-nitrophenyl)-2H-pyridin-5-yl]methyl]quinoline
SMILESO=[N+]([O-])c1cccc(N2C=C(Cc3ccc4ccccc4n3)C=CC2)c1
InChIInChI=1S/C21H17N3O2/c25-24(26)20-8-3-7-19(14-20)23-12-4-5-16(15-23)13-18-11-10-17-6-1-2-9-21(17)22-18/h1-11,14-15H,12-13H2
InChIKeyGRGPHXWYYODJQJ-UHFFFAOYSA-N
XLogP4.65
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.65
H-Bond Donors ≤ 50
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

2-[2-(3-nitrophenyl)-3-quinolin-2-ylpropyl]quinoline
CID 102496265
1-(3-nitrophenyl)-2-quinolin-2-ylsulfanylethanone
CID 112802330
2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 71891864
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
5-nitro-1-(quinolin-2-ylmethyl)-2H-indazol-3-one
CID 110169545
3-(3-nitrophenyl)imidazo[4,5-b]quinoxaline
CID 10356922
2-(3-nitrophenyl)-1,3-dihydroisoindole
CID 698272
N-(4-nitrophenyl)-N-(quinolin-2-ylmethyl)-1,2,4-triazol-4-amine
CID 67587937
1-(3-nitrophenyl)piperazine
CID 2760216
1-(3-nitrophenyl)pyrrole-3-carbaldehyde
CID 13250027
2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 57382660

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-nitrophenyl)-2H-pyridin-5-yl]methyl]quinoline?
The IUPAC name of 2-[[1-(3-nitrophenyl)-2H-pyridin-5-yl]methyl]quinoline (CID 69374142) is 2-[[1-(3-nitrophenyl)-2H-pyridin-5-yl]methyl]quinoline.
What is the SMILES notation for 2-[[1-(3-nitrophenyl)-2H-pyridin-5-yl]methyl]quinoline?
The canonical SMILES for 2-[[1-(3-nitrophenyl)-2H-pyridin-5-yl]methyl]quinoline is O=[N+]([O-])c1cccc(N2C=C(Cc3ccc4ccccc4n3)C=CC2)c1.
What is the InChIKey of 2-[[1-(3-nitrophenyl)-2H-pyridin-5-yl]methyl]quinoline?
The InChIKey is GRGPHXWYYODJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c25-24(26)20-8-3-7-19(14-20)23-12-4-5-16(15-23)13-18-11-10-17-6-1-2-9-21(17)22-18/h1-11,14-15H,12-13H2.
What are the key properties of 2-[[1-(3-nitrophenyl)-2H-pyridin-5-yl]methyl]quinoline?
2-[[1-(3-nitrophenyl)-2H-pyridin-5-yl]methyl]quinoline has a molecular weight of 343.39 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-nitrophenyl)-2H-pyridin-5-yl]methyl]quinoline is sourced from PubChem (CID 69374142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).