6-tert-butyl-4-chloro-3-nitroquinoline

C13H13ClN2O2 — CID 102614105

IUPAC6-tert-butyl-4-chloro-3-nitroquinoline
SMILESCC(C)(C)c1ccc2ncc([N+](=O)[O-])c(Cl)c2c1
InChIInChI=1S/C13H13ClN2O2/c1-13(2,3)8-4-5-10-9(6-8)12(14)11(7-15-10)16(17)18/h4-7H,1-3H3
InChIKeyWDFRCLHYDBGDTD-UHFFFAOYSA-N
MW264.71 g/mol
LogP4.09
Rot. Bonds1

About 6-tert-butyl-4-chloro-3-nitroquinoline

6-tert-butyl-4-chloro-3-nitroquinoline (PubChem CID 102614105) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 6-tert-butyl-4-chloro-3-nitroquinoline.

Molecular Properties

Compound Name6-tert-butyl-4-chloro-3-nitroquinoline
PubChem CID102614105
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name6-tert-butyl-4-chloro-3-nitroquinoline
SMILESCC(C)(C)c1ccc2ncc([N+](=O)[O-])c(Cl)c2c1
InChIInChI=1S/C13H13ClN2O2/c1-13(2,3)8-4-5-10-9(6-8)12(14)11(7-15-10)16(17)18/h4-7H,1-3H3
InChIKeyWDFRCLHYDBGDTD-UHFFFAOYSA-N
XLogP4.09
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-tert-butyl-4-chloro-3-nitroquinoline?
The IUPAC name of 6-tert-butyl-4-chloro-3-nitroquinoline (CID 102614105) is 6-tert-butyl-4-chloro-3-nitroquinoline.
What is the SMILES notation for 6-tert-butyl-4-chloro-3-nitroquinoline?
The canonical SMILES for 6-tert-butyl-4-chloro-3-nitroquinoline is CC(C)(C)c1ccc2ncc([N+](=O)[O-])c(Cl)c2c1.
What is the InChIKey of 6-tert-butyl-4-chloro-3-nitroquinoline?
The InChIKey is WDFRCLHYDBGDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-13(2,3)8-4-5-10-9(6-8)12(14)11(7-15-10)16(17)18/h4-7H,1-3H3.
What are the key properties of 6-tert-butyl-4-chloro-3-nitroquinoline?
6-tert-butyl-4-chloro-3-nitroquinoline has a molecular weight of 264.71 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-chloro-3-nitroquinoline is sourced from PubChem (CID 102614105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).