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

C14H15ClN2O2 — CID 63382509

IUPAC3-tert-butyl-2-chloro-8-methyl-6-nitroquinoline
SMILESCc1cc([N+](=O)[O-])cc2cc(C(C)(C)C)c(Cl)nc12
InChIInChI=1S/C14H15ClN2O2/c1-8-5-10(17(18)19)6-9-7-11(14(2,3)4)13(15)16-12(8)9/h5-7H,1-4H3
InChIKeyIOBVMBXYWSXLEW-UHFFFAOYSA-N
MW278.74 g/mol
LogP4.40
Rot. Bonds1

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

3-tert-butyl-2-chloro-8-methyl-6-nitroquinoline (PubChem CID 63382509) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 3-tert-butyl-2-chloro-8-methyl-6-nitroquinoline.

Molecular Properties

Compound Name3-tert-butyl-2-chloro-8-methyl-6-nitroquinoline
PubChem CID63382509
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name3-tert-butyl-2-chloro-8-methyl-6-nitroquinoline
SMILESCc1cc([N+](=O)[O-])cc2cc(C(C)(C)C)c(Cl)nc12
InChIInChI=1S/C14H15ClN2O2/c1-8-5-10(17(18)19)6-9-7-11(14(2,3)4)13(15)16-12(8)9/h5-7H,1-4H3
InChIKeyIOBVMBXYWSXLEW-UHFFFAOYSA-N
XLogP4.40
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-8-methyl-6-nitroquinoline?
The IUPAC name of 3-tert-butyl-2-chloro-8-methyl-6-nitroquinoline (CID 63382509) is 3-tert-butyl-2-chloro-8-methyl-6-nitroquinoline.
What is the SMILES notation for 3-tert-butyl-2-chloro-8-methyl-6-nitroquinoline?
The canonical SMILES for 3-tert-butyl-2-chloro-8-methyl-6-nitroquinoline is Cc1cc([N+](=O)[O-])cc2cc(C(C)(C)C)c(Cl)nc12.
What is the InChIKey of 3-tert-butyl-2-chloro-8-methyl-6-nitroquinoline?
The InChIKey is IOBVMBXYWSXLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-8-5-10(17(18)19)6-9-7-11(14(2,3)4)13(15)16-12(8)9/h5-7H,1-4H3.
What are the key properties of 3-tert-butyl-2-chloro-8-methyl-6-nitroquinoline?
3-tert-butyl-2-chloro-8-methyl-6-nitroquinoline has a molecular weight of 278.74 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-chloro-8-methyl-6-nitroquinoline is sourced from PubChem (CID 63382509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).