3-bromo-2-(3-ethyl-2-methoxyquinolin-7-yl)-2-methylpropanenitrile

C16H17BrN2O — CID 59393221

IUPAC3-bromo-2-(3-ethyl-2-methoxyquinolin-7-yl)-2-methylpropanenitrile
SMILESCCc1cc2ccc(C(C)(C#N)CBr)cc2nc1OC
InChIInChI=1S/C16H17BrN2O/c1-4-11-7-12-5-6-13(16(2,9-17)10-18)8-14(12)19-15(11)20-3/h5-8H,4,9H2,1-3H3
InChIKeyPHZVSIFMRHVOBU-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.98
Rot. Bonds4

About 3-bromo-2-(3-ethyl-2-methoxyquinolin-7-yl)-2-methylpropanenitrile

3-bromo-2-(3-ethyl-2-methoxyquinolin-7-yl)-2-methylpropanenitrile (PubChem CID 59393221) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 3-bromo-2-(3-ethyl-2-methoxyquinolin-7-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-bromo-2-(3-ethyl-2-methoxyquinolin-7-yl)-2-methylpropanenitrile
PubChem CID59393221
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name3-bromo-2-(3-ethyl-2-methoxyquinolin-7-yl)-2-methylpropanenitrile
SMILESCCc1cc2ccc(C(C)(C#N)CBr)cc2nc1OC
InChIInChI=1S/C16H17BrN2O/c1-4-11-7-12-5-6-13(16(2,9-17)10-18)8-14(12)19-15(11)20-3/h5-8H,4,9H2,1-3H3
InChIKeyPHZVSIFMRHVOBU-UHFFFAOYSA-N
XLogP3.98
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(3-ethyl-2-methoxyquinolin-7-yl)-2-methylpropanenitrile
CID 59393114
3-(1,3-dioxoisoindol-2-yl)-2-(3-ethyl-2-methoxyquinolin-7-yl)-2-methylpropanenitrile
CID 59393229
2-(3-ethyl-2-methoxyquinolin-7-yl)-3-(3-hydroxyphenyl)-2-methylpropanenitrile
CID 59392990
(5Z,7E)-2-(3-ethyl-2-methoxyquinolin-7-yl)-8-iodo-2-methyl-4-methylidenenona-5,7-dienenitrile
CID 145469826
2-(3-ethyl-2-methoxyquinolin-7-yl)acetonitrile;methane
CID 164511422
5-[2-cyano-2-(3-ethyl-2-methoxyquinolin-7-yl)propyl]-2-(3-morpholin-4-ylpropoxy)benzonitrile
CID 59393342
7-[2-amino-2-(3-ethyl-2-methoxyquinolin-7-yl)propyl]-2,3-dihydro-1-benzofuran-5-carbonitrile
CID 70291438
(3-ethyl-2-methoxyquinolin-7-yl)boronic acid
CID 59474872
3-[4,6-bis(dimethylamino)pyrimidin-2-yl]-2-(3-ethyl-2-phosphanylquinolin-7-yl)-2-methylpropanenitrile
CID 70290227
cyclopropyl-(3-ethyl-2-methoxyquinolin-7-yl)methanone
CID 59393071
2-(3-ethyl-6-fluoro-2-methoxyquinolin-7-yl)propanenitrile
CID 59393260
(3-ethyl-2-methoxyquinolin-7-yl)-phenylmethanone
CID 59393104

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(3-ethyl-2-methoxyquinolin-7-yl)-2-methylpropanenitrile?
The IUPAC name of 3-bromo-2-(3-ethyl-2-methoxyquinolin-7-yl)-2-methylpropanenitrile (CID 59393221) is 3-bromo-2-(3-ethyl-2-methoxyquinolin-7-yl)-2-methylpropanenitrile.
What is the SMILES notation for 3-bromo-2-(3-ethyl-2-methoxyquinolin-7-yl)-2-methylpropanenitrile?
The canonical SMILES for 3-bromo-2-(3-ethyl-2-methoxyquinolin-7-yl)-2-methylpropanenitrile is CCc1cc2ccc(C(C)(C#N)CBr)cc2nc1OC.
What is the InChIKey of 3-bromo-2-(3-ethyl-2-methoxyquinolin-7-yl)-2-methylpropanenitrile?
The InChIKey is PHZVSIFMRHVOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-4-11-7-12-5-6-13(16(2,9-17)10-18)8-14(12)19-15(11)20-3/h5-8H,4,9H2,1-3H3.
What are the key properties of 3-bromo-2-(3-ethyl-2-methoxyquinolin-7-yl)-2-methylpropanenitrile?
3-bromo-2-(3-ethyl-2-methoxyquinolin-7-yl)-2-methylpropanenitrile has a molecular weight of 333.23 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(3-ethyl-2-methoxyquinolin-7-yl)-2-methylpropanenitrile is sourced from PubChem (CID 59393221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).