[5-nitro-1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]-phenylmethanone

C21H20N2O3Si — CID 11337863

IUPAC[5-nitro-1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]-phenylmethanone
SMILESC[Si](C)(C)C#CC1c2cccc([N+](=O)[O-])c2C=CN1C(=O)c1ccccc1
InChIInChI=1S/C21H20N2O3Si/c1-27(2,3)15-13-19-17-10-7-11-20(23(25)26)18(17)12-14-22(19)21(24)16-8-5-4-6-9-16/h4-12,14,19H,1-3H3
InChIKeyIJFJBDJUBVPCGM-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.64
Rot. Bonds2

About [5-nitro-1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]-phenylmethanone

[5-nitro-1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]-phenylmethanone (PubChem CID 11337863) has the molecular formula C21H20N2O3Si and a molecular weight of 376.49 g/mol. Its IUPAC name is [5-nitro-1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-nitro-1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]-phenylmethanone
PubChem CID11337863
Molecular FormulaC21H20N2O3Si
Molecular Weight376.49 g/mol
Exact Mass376.12
IUPAC Name[5-nitro-1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]-phenylmethanone
SMILESC[Si](C)(C)C#CC1c2cccc([N+](=O)[O-])c2C=CN1C(=O)c1ccccc1
InChIInChI=1S/C21H20N2O3Si/c1-27(2,3)15-13-19-17-10-7-11-20(23(25)26)18(17)12-14-22(19)21(24)16-8-5-4-6-9-16/h4-12,14,19H,1-3H3
InChIKeyIJFJBDJUBVPCGM-UHFFFAOYSA-N
XLogP4.64
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

phenyl-[1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]methanone
CID 86012080
diethyl 2-(2-ethoxycarbonyl-5-nitro-1H-isoquinolin-1-yl)propanedioate
CID 101357709
ethyl 1-(1-benzofuran-2-yl)-5-nitro-1H-isoquinoline-2-carboxylate
CID 11349050
[(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 24944301
(1-methyl-1H-isoquinolin-2-yl)-phenylmethanone
CID 14417729
trimethyl-[2-[2-nitro-6-(2-trimethylsilylethynyl)phenyl]ethynyl]silane
CID 11565908
(1R,2S,3R)-2-benzoyl-3-(2-nitrophenyl)cyclopropane-1-carbaldehyde
CID 134948826
[(2R,3S)-3-(2-nitrophenyl)aziridin-2-yl]-phenylmethanone
CID 21231311
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
2,3-dinitrobenzoic acid;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 130229980
(E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 12710024
acetonitrile;(2-nitrophenyl)-phenylmethanone
CID 161021421

Frequently Asked Questions

What is the IUPAC name of [5-nitro-1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]-phenylmethanone?
The IUPAC name of [5-nitro-1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]-phenylmethanone (CID 11337863) is [5-nitro-1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]-phenylmethanone.
What is the SMILES notation for [5-nitro-1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]-phenylmethanone?
The canonical SMILES for [5-nitro-1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]-phenylmethanone is C[Si](C)(C)C#CC1c2cccc([N+](=O)[O-])c2C=CN1C(=O)c1ccccc1.
What is the InChIKey of [5-nitro-1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]-phenylmethanone?
The InChIKey is IJFJBDJUBVPCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3Si/c1-27(2,3)15-13-19-17-10-7-11-20(23(25)26)18(17)12-14-22(19)21(24)16-8-5-4-6-9-16/h4-12,14,19H,1-3H3.
What are the key properties of [5-nitro-1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]-phenylmethanone?
[5-nitro-1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]-phenylmethanone has a molecular weight of 376.49 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-nitro-1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]-phenylmethanone is sourced from PubChem (CID 11337863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).