2,2,4-trimethyl-6-(5-nitrothiophen-2-yl)-1H-quinoline

C16H16N2O2S — CID 23433503

IUPAC2,2,4-trimethyl-6-(5-nitrothiophen-2-yl)-1H-quinoline
SMILESCC1=CC(C)(C)Nc2ccc(-c3ccc([N+](=O)[O-])s3)cc21
InChIInChI=1S/C16H16N2O2S/c1-10-9-16(2,3)17-13-5-4-11(8-12(10)13)14-6-7-15(21-14)18(19)20/h4-9,17H,1-3H3
InChIKeyDCFLRZWZJAAAGE-UHFFFAOYSA-N
MW300.38 g/mol
LogP4.93
Rot. Bonds2

About 2,2,4-trimethyl-6-(5-nitrothiophen-2-yl)-1H-quinoline

2,2,4-trimethyl-6-(5-nitrothiophen-2-yl)-1H-quinoline (PubChem CID 23433503) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2,2,4-trimethyl-6-(5-nitrothiophen-2-yl)-1H-quinoline.

Molecular Properties

Compound Name2,2,4-trimethyl-6-(5-nitrothiophen-2-yl)-1H-quinoline
PubChem CID23433503
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2,2,4-trimethyl-6-(5-nitrothiophen-2-yl)-1H-quinoline
SMILESCC1=CC(C)(C)Nc2ccc(-c3ccc([N+](=O)[O-])s3)cc21
InChIInChI=1S/C16H16N2O2S/c1-10-9-16(2,3)17-13-5-4-11(8-12(10)13)14-6-7-15(21-14)18(19)20/h4-9,17H,1-3H3
InChIKeyDCFLRZWZJAAAGE-UHFFFAOYSA-N
XLogP4.93
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-6-(5-nitrothiophen-2-yl)-1H-quinoline?
The IUPAC name of 2,2,4-trimethyl-6-(5-nitrothiophen-2-yl)-1H-quinoline (CID 23433503) is 2,2,4-trimethyl-6-(5-nitrothiophen-2-yl)-1H-quinoline.
What is the SMILES notation for 2,2,4-trimethyl-6-(5-nitrothiophen-2-yl)-1H-quinoline?
The canonical SMILES for 2,2,4-trimethyl-6-(5-nitrothiophen-2-yl)-1H-quinoline is CC1=CC(C)(C)Nc2ccc(-c3ccc([N+](=O)[O-])s3)cc21.
What is the InChIKey of 2,2,4-trimethyl-6-(5-nitrothiophen-2-yl)-1H-quinoline?
The InChIKey is DCFLRZWZJAAAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-10-9-16(2,3)17-13-5-4-11(8-12(10)13)14-6-7-15(21-14)18(19)20/h4-9,17H,1-3H3.
What are the key properties of 2,2,4-trimethyl-6-(5-nitrothiophen-2-yl)-1H-quinoline?
2,2,4-trimethyl-6-(5-nitrothiophen-2-yl)-1H-quinoline has a molecular weight of 300.38 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-6-(5-nitrothiophen-2-yl)-1H-quinoline is sourced from PubChem (CID 23433503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).