7-chloro-6-nitro-4-oxo-8-(2-trimethylsilylethoxymethyl)-1H-quinoline-3-carbonitrile

C16H18ClN3O4Si — CID 70114860

IUPAC7-chloro-6-nitro-4-oxo-8-(2-trimethylsilylethoxymethyl)-1H-quinoline-3-carbonitrile
SMILESC[Si](C)(C)CCOCc1c(Cl)c([N+](=O)[O-])cc2c(=O)c(C#N)c[nH]c12
InChIInChI=1S/C16H18ClN3O4Si/c1-25(2,3)5-4-24-9-12-14(17)13(20(22)23)6-11-15(12)19-8-10(7-18)16(11)21/h6,8H,4-5,9H2,1-3H3,(H,19,21)
InChIKeyFIJUAUIKKRLKNH-UHFFFAOYSA-N
MW379.88 g/mol
LogP3.82
Rot. Bonds6

About 7-chloro-6-nitro-4-oxo-8-(2-trimethylsilylethoxymethyl)-1H-quinoline-3-carbonitrile

7-chloro-6-nitro-4-oxo-8-(2-trimethylsilylethoxymethyl)-1H-quinoline-3-carbonitrile (PubChem CID 70114860) has the molecular formula C16H18ClN3O4Si and a molecular weight of 379.88 g/mol. Its IUPAC name is 7-chloro-6-nitro-4-oxo-8-(2-trimethylsilylethoxymethyl)-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-chloro-6-nitro-4-oxo-8-(2-trimethylsilylethoxymethyl)-1H-quinoline-3-carbonitrile
PubChem CID70114860
Molecular FormulaC16H18ClN3O4Si
Molecular Weight379.88 g/mol
Exact Mass379.08
IUPAC Name7-chloro-6-nitro-4-oxo-8-(2-trimethylsilylethoxymethyl)-1H-quinoline-3-carbonitrile
SMILESC[Si](C)(C)CCOCc1c(Cl)c([N+](=O)[O-])cc2c(=O)c(C#N)c[nH]c12
InChIInChI=1S/C16H18ClN3O4Si/c1-25(2,3)5-4-24-9-12-14(17)13(20(22)23)6-11-15(12)19-8-10(7-18)16(11)21/h6,8H,4-5,9H2,1-3H3,(H,19,21)
InChIKeyFIJUAUIKKRLKNH-UHFFFAOYSA-N
XLogP3.82
TPSA109.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;7-ethoxy-6-nitro-4-oxo-1H-quinoline-3-carbonitrile
CID 144800132
7-bromo-6-nitro-4-oxo-1H-quinoline-3-carbonitrile
CID 141215557
7-chloro-6-fluoro-8-[(4-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carbonitrile
CID 69407344
2-chloro-5-nitro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxymethyl]piperidin-1-yl]benzonitrile
CID 163219801
8-chloro-6-iodo-4-oxo-1H-quinoline-3-carbonitrile
CID 107606970
8-[(4-chloro-2-fluorophenyl)methyl]-6,7-difluoro-4-oxo-1H-quinoline-3-carbonitrile
CID 69407025
7-chloro-6-fluoro-4-oxo-8-[[4-(trifluoromethyl)phenyl]methyl]-1H-quinoline-3-carbonitrile
CID 69405349
2-formyl-7-oxo-1-(2-trimethylsilylethoxymethyl)-6H-pyrrolo[2,3-c]pyridine-4-carbonitrile
CID 172608767
6,8-dibromo-4-oxo-1H-quinoline-3-carbonitrile
CID 61474799
2-[(6-chloro-4-nitroindol-1-yl)methoxy]ethyl-trimethylsilane
CID 131736189
2,6-dichloro-3,5-dinitrobenzonitrile
CID 154236492
2-chloro-3,5-dinitrobenzonitrile
CID 4257451

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-nitro-4-oxo-8-(2-trimethylsilylethoxymethyl)-1H-quinoline-3-carbonitrile?
The IUPAC name of 7-chloro-6-nitro-4-oxo-8-(2-trimethylsilylethoxymethyl)-1H-quinoline-3-carbonitrile (CID 70114860) is 7-chloro-6-nitro-4-oxo-8-(2-trimethylsilylethoxymethyl)-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 7-chloro-6-nitro-4-oxo-8-(2-trimethylsilylethoxymethyl)-1H-quinoline-3-carbonitrile?
The canonical SMILES for 7-chloro-6-nitro-4-oxo-8-(2-trimethylsilylethoxymethyl)-1H-quinoline-3-carbonitrile is C[Si](C)(C)CCOCc1c(Cl)c([N+](=O)[O-])cc2c(=O)c(C#N)c[nH]c12.
What is the InChIKey of 7-chloro-6-nitro-4-oxo-8-(2-trimethylsilylethoxymethyl)-1H-quinoline-3-carbonitrile?
The InChIKey is FIJUAUIKKRLKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4Si/c1-25(2,3)5-4-24-9-12-14(17)13(20(22)23)6-11-15(12)19-8-10(7-18)16(11)21/h6,8H,4-5,9H2,1-3H3,(H,19,21).
What are the key properties of 7-chloro-6-nitro-4-oxo-8-(2-trimethylsilylethoxymethyl)-1H-quinoline-3-carbonitrile?
7-chloro-6-nitro-4-oxo-8-(2-trimethylsilylethoxymethyl)-1H-quinoline-3-carbonitrile has a molecular weight of 379.88 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-nitro-4-oxo-8-(2-trimethylsilylethoxymethyl)-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 70114860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).