3-tert-butyl-2-chloro-6-methoxy-8-nitroquinoline

C14H15ClN2O3 — CID 63382427

IUPAC3-tert-butyl-2-chloro-6-methoxy-8-nitroquinoline
SMILESCOc1cc([N+](=O)[O-])c2nc(Cl)c(C(C)(C)C)cc2c1
InChIInChI=1S/C14H15ClN2O3/c1-14(2,3)10-6-8-5-9(20-4)7-11(17(18)19)12(8)16-13(10)15/h5-7H,1-4H3
InChIKeyQMMJKJKCINBJJY-UHFFFAOYSA-N
MW294.74 g/mol
LogP4.10
Rot. Bonds2

About 3-tert-butyl-2-chloro-6-methoxy-8-nitroquinoline

3-tert-butyl-2-chloro-6-methoxy-8-nitroquinoline (PubChem CID 63382427) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is 3-tert-butyl-2-chloro-6-methoxy-8-nitroquinoline.

Molecular Properties

Compound Name3-tert-butyl-2-chloro-6-methoxy-8-nitroquinoline
PubChem CID63382427
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name3-tert-butyl-2-chloro-6-methoxy-8-nitroquinoline
SMILESCOc1cc([N+](=O)[O-])c2nc(Cl)c(C(C)(C)C)cc2c1
InChIInChI=1S/C14H15ClN2O3/c1-14(2,3)10-6-8-5-9(20-4)7-11(17(18)19)12(8)16-13(10)15/h5-7H,1-4H3
InChIKeyQMMJKJKCINBJJY-UHFFFAOYSA-N
XLogP4.10
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 3-tert-butyl-2-chloro-6-methoxy-8-nitroquinoline?
The IUPAC name of 3-tert-butyl-2-chloro-6-methoxy-8-nitroquinoline (CID 63382427) is 3-tert-butyl-2-chloro-6-methoxy-8-nitroquinoline.
What is the SMILES notation for 3-tert-butyl-2-chloro-6-methoxy-8-nitroquinoline?
The canonical SMILES for 3-tert-butyl-2-chloro-6-methoxy-8-nitroquinoline is COc1cc([N+](=O)[O-])c2nc(Cl)c(C(C)(C)C)cc2c1.
What is the InChIKey of 3-tert-butyl-2-chloro-6-methoxy-8-nitroquinoline?
The InChIKey is QMMJKJKCINBJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-14(2,3)10-6-8-5-9(20-4)7-11(17(18)19)12(8)16-13(10)15/h5-7H,1-4H3.
What are the key properties of 3-tert-butyl-2-chloro-6-methoxy-8-nitroquinoline?
3-tert-butyl-2-chloro-6-methoxy-8-nitroquinoline has a molecular weight of 294.74 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-chloro-6-methoxy-8-nitroquinoline is sourced from PubChem (CID 63382427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).