2-[2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-8-nitroquinoline

C19H15BrN2O4 — CID 4815960

IUPAC2-[2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-8-nitroquinoline
SMILESCOc1cc(Br)c(C=Cc2ccc3cccc([N+](=O)[O-])c3n2)cc1OC
InChIInChI=1S/C19H15BrN2O4/c1-25-17-10-13(15(20)11-18(17)26-2)7-9-14-8-6-12-4-3-5-16(22(23)24)19(12)21-14/h3-11H,1-2H3
InChIKeyMZKATHVELYJSHP-UHFFFAOYSA-N
MW415.24 g/mol
LogP5.09
Rot. Bonds5

About 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-8-nitroquinoline

2-[2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-8-nitroquinoline (PubChem CID 4815960) has the molecular formula C19H15BrN2O4 and a molecular weight of 415.24 g/mol. Its IUPAC name is 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-8-nitroquinoline.

Molecular Properties

Compound Name2-[2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-8-nitroquinoline
PubChem CID4815960
Molecular FormulaC19H15BrN2O4
Molecular Weight415.24 g/mol
Exact Mass414.02
IUPAC Name2-[2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-8-nitroquinoline
SMILESCOc1cc(Br)c(C=Cc2ccc3cccc([N+](=O)[O-])c3n2)cc1OC
InChIInChI=1S/C19H15BrN2O4/c1-25-17-10-13(15(20)11-18(17)26-2)7-9-14-8-6-12-4-3-5-16(22(23)24)19(12)21-14/h3-11H,1-2H3
InChIKeyMZKATHVELYJSHP-UHFFFAOYSA-N
XLogP5.09
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.24
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-8-nitroquinoline
CID 7528482
2-[2-(3-chloro-4,5-dimethoxyphenyl)ethenyl]-8-nitroquinoline
CID 4820170
2-[(E)-2-(2-ethoxyphenyl)ethenyl]-8-nitroquinoline
CID 6214122
2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-8-nitroquinoline
CID 7972371
2-[(E)-2-[2,4-bis(difluoromethoxy)phenyl]ethenyl]-8-nitroquinoline
CID 7972380
8-nitro-2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline
CID 16797010
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-5-nitroquinoline
CID 9447543
2-[2-(2-bromo-5-ethoxy-4-hydroxyphenyl)ethenyl]quinolin-8-ol
CID 2966233
2-[(E)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)ethenyl]quinolin-8-ol
CID 135500758
[2-bromo-4-chloro-6-[2-(8-methoxyquinolin-2-yl)ethenyl]phenyl] acetate
CID 2949467
2-[2-(2-methoxyphenyl)ethenyl]quinolin-8-ol
CID 2907055
1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene
CID 101203170

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-8-nitroquinoline?
The IUPAC name of 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-8-nitroquinoline (CID 4815960) is 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-8-nitroquinoline.
What is the SMILES notation for 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-8-nitroquinoline?
The canonical SMILES for 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-8-nitroquinoline is COc1cc(Br)c(C=Cc2ccc3cccc([N+](=O)[O-])c3n2)cc1OC.
What is the InChIKey of 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-8-nitroquinoline?
The InChIKey is MZKATHVELYJSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O4/c1-25-17-10-13(15(20)11-18(17)26-2)7-9-14-8-6-12-4-3-5-16(22(23)24)19(12)21-14/h3-11H,1-2H3.
What are the key properties of 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-8-nitroquinoline?
2-[2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-8-nitroquinoline has a molecular weight of 415.24 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-8-nitroquinoline is sourced from PubChem (CID 4815960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).