2-[2-(4-chlorophenyl)-3-nitropropyl]quinoline

C18H15ClN2O2 — CID 102447455

IUPAC2-[2-(4-chlorophenyl)-3-nitropropyl]quinoline
SMILESO=[N+]([O-])CC(Cc1ccc2ccccc2n1)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O2/c19-16-8-5-13(6-9-16)15(12-21(22)23)11-17-10-7-14-3-1-2-4-18(14)20-17/h1-10,15H,11-12H2
InChIKeyMETQVJOCIUMMJE-UHFFFAOYSA-N
MW326.78 g/mol
LogP4.49
Rot. Bonds5

About 2-[2-(4-chlorophenyl)-3-nitropropyl]quinoline

2-[2-(4-chlorophenyl)-3-nitropropyl]quinoline (PubChem CID 102447455) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-3-nitropropyl]quinoline.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-3-nitropropyl]quinoline
PubChem CID102447455
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name2-[2-(4-chlorophenyl)-3-nitropropyl]quinoline
SMILESO=[N+]([O-])CC(Cc1ccc2ccccc2n1)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O2/c19-16-8-5-13(6-9-16)15(12-21(22)23)11-17-10-7-14-3-1-2-4-18(14)20-17/h1-10,15H,11-12H2
InChIKeyMETQVJOCIUMMJE-UHFFFAOYSA-N
XLogP4.49
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 54.49
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

2-(3-nitro-2-phenylpropyl)quinoline
CID 102447454
2-[2-(4-methylphenyl)-3-quinolin-2-ylpropyl]quinoline
CID 132563536
2-[2-(3-nitrophenyl)-3-quinolin-2-ylpropyl]quinoline
CID 102496265
1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
CID 135062233
2-[(2R)-4-methyl-2-phenylpentyl]quinoline
CID 153438470
(3S)-3-(4-chlorophenyl)-4-nitro-1-pyridin-2-ylbutan-1-one
CID 71614375
3-(4-chlorophenyl)-4-nitro-1-thiophen-2-ylbutan-1-one
CID 86081222
2-[2-bromo-2-(2,4-dichlorophenyl)ethyl]quinoline
CID 66459431
1-(2,5-dichlorophenyl)-2-quinolin-2-ylethanamine
CID 43118742
3-naphthalen-2-yl-1-phenyl-4-quinolin-2-ylbutan-1-one
CID 122399303
(1R)-1-phenyl-2-quinolin-2-ylethanol
CID 92849987
[5-chloro-2-(quinolin-2-ylmethyl)phenyl]methanamine
CID 66159539

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-3-nitropropyl]quinoline?
The IUPAC name of 2-[2-(4-chlorophenyl)-3-nitropropyl]quinoline (CID 102447455) is 2-[2-(4-chlorophenyl)-3-nitropropyl]quinoline.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-3-nitropropyl]quinoline?
The canonical SMILES for 2-[2-(4-chlorophenyl)-3-nitropropyl]quinoline is O=[N+]([O-])CC(Cc1ccc2ccccc2n1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-3-nitropropyl]quinoline?
The InChIKey is METQVJOCIUMMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c19-16-8-5-13(6-9-16)15(12-21(22)23)11-17-10-7-14-3-1-2-4-18(14)20-17/h1-10,15H,11-12H2.
What are the key properties of 2-[2-(4-chlorophenyl)-3-nitropropyl]quinoline?
2-[2-(4-chlorophenyl)-3-nitropropyl]quinoline has a molecular weight of 326.78 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-3-nitropropyl]quinoline is sourced from PubChem (CID 102447455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).