3-benzyl-8-chloro-4-(3-nitrophenyl)quinoline

C22H15ClN2O2 — CID 66913941

IUPAC3-benzyl-8-chloro-4-(3-nitrophenyl)quinoline
SMILESO=[N+]([O-])c1cccc(-c2c(Cc3ccccc3)cnc3c(Cl)cccc23)c1
InChIInChI=1S/C22H15ClN2O2/c23-20-11-5-10-19-21(16-8-4-9-18(13-16)25(26)27)17(14-24-22(19)20)12-15-6-2-1-3-7-15/h1-11,13-14H,12H2
InChIKeyMJJLLCCXGSPVKA-UHFFFAOYSA-N
MW374.83 g/mol
LogP6.05
Rot. Bonds4

About 3-benzyl-8-chloro-4-(3-nitrophenyl)quinoline

3-benzyl-8-chloro-4-(3-nitrophenyl)quinoline (PubChem CID 66913941) has the molecular formula C22H15ClN2O2 and a molecular weight of 374.83 g/mol. Its IUPAC name is 3-benzyl-8-chloro-4-(3-nitrophenyl)quinoline.

Molecular Properties

Compound Name3-benzyl-8-chloro-4-(3-nitrophenyl)quinoline
PubChem CID66913941
Molecular FormulaC22H15ClN2O2
Molecular Weight374.83 g/mol
Exact Mass374.08
IUPAC Name3-benzyl-8-chloro-4-(3-nitrophenyl)quinoline
SMILESO=[N+]([O-])c1cccc(-c2c(Cc3ccccc3)cnc3c(Cl)cccc23)c1
InChIInChI=1S/C22H15ClN2O2/c23-20-11-5-10-19-21(16-8-4-9-18(13-16)25(26)27)17(14-24-22(19)20)12-15-6-2-1-3-7-15/h1-11,13-14H,12H2
InChIKeyMJJLLCCXGSPVKA-UHFFFAOYSA-N
XLogP6.05
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.83
LogP ≤ 56.05
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

[3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]phenyl]-piperidin-1-ylmethanone
CID 66913836
5-benzyl-3-(3-nitrophenyl)-1H-pyrazole
CID 91385743
3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline
CID 66914151
2-chloro-4-[(3-nitrophenyl)methyl]quinazoline
CID 88939561
3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,6-dichloro-4-pyridinyl)methyl]aniline
CID 86598800
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 1322728
3-(8-chloro-3-phenylquinolin-4-yl)aniline
CID 66913759
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
2-[4-[3-[(3-nitrophenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
CID 87202457
2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid
CID 25225786
2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid
CID 24936142

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-chloro-4-(3-nitrophenyl)quinoline?
The IUPAC name of 3-benzyl-8-chloro-4-(3-nitrophenyl)quinoline (CID 66913941) is 3-benzyl-8-chloro-4-(3-nitrophenyl)quinoline.
What is the SMILES notation for 3-benzyl-8-chloro-4-(3-nitrophenyl)quinoline?
The canonical SMILES for 3-benzyl-8-chloro-4-(3-nitrophenyl)quinoline is O=[N+]([O-])c1cccc(-c2c(Cc3ccccc3)cnc3c(Cl)cccc23)c1.
What is the InChIKey of 3-benzyl-8-chloro-4-(3-nitrophenyl)quinoline?
The InChIKey is MJJLLCCXGSPVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O2/c23-20-11-5-10-19-21(16-8-4-9-18(13-16)25(26)27)17(14-24-22(19)20)12-15-6-2-1-3-7-15/h1-11,13-14H,12H2.
What are the key properties of 3-benzyl-8-chloro-4-(3-nitrophenyl)quinoline?
3-benzyl-8-chloro-4-(3-nitrophenyl)quinoline has a molecular weight of 374.83 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-chloro-4-(3-nitrophenyl)quinoline is sourced from PubChem (CID 66913941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).