3-butyl-8-nitroquinolin-2-amine

C13H15N3O2 — CID 67057977

IUPAC3-butyl-8-nitroquinolin-2-amine
SMILESCCCCc1cc2cccc([N+](=O)[O-])c2nc1N
InChIInChI=1S/C13H15N3O2/c1-2-3-5-10-8-9-6-4-7-11(16(17)18)12(9)15-13(10)14/h4,6-8H,2-3,5H2,1H3,(H2,14,15)
InChIKeyGIHRJALSCSQBIJ-UHFFFAOYSA-N
MW245.28 g/mol
LogP3.07
Rot. Bonds4

About 3-butyl-8-nitroquinolin-2-amine

3-butyl-8-nitroquinolin-2-amine (PubChem CID 67057977) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-butyl-8-nitroquinolin-2-amine.

Molecular Properties

Compound Name3-butyl-8-nitroquinolin-2-amine
PubChem CID67057977
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-butyl-8-nitroquinolin-2-amine
SMILESCCCCc1cc2cccc([N+](=O)[O-])c2nc1N
InChIInChI=1S/C13H15N3O2/c1-2-3-5-10-8-9-6-4-7-11(16(17)18)12(9)15-13(10)14/h4,6-8H,2-3,5H2,1H3,(H2,14,15)
InChIKeyGIHRJALSCSQBIJ-UHFFFAOYSA-N
XLogP3.07
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.07
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 3-butyl-8-nitroquinolin-2-amine?
The IUPAC name of 3-butyl-8-nitroquinolin-2-amine (CID 67057977) is 3-butyl-8-nitroquinolin-2-amine.
What is the SMILES notation for 3-butyl-8-nitroquinolin-2-amine?
The canonical SMILES for 3-butyl-8-nitroquinolin-2-amine is CCCCc1cc2cccc([N+](=O)[O-])c2nc1N.
What is the InChIKey of 3-butyl-8-nitroquinolin-2-amine?
The InChIKey is GIHRJALSCSQBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-2-3-5-10-8-9-6-4-7-11(16(17)18)12(9)15-13(10)14/h4,6-8H,2-3,5H2,1H3,(H2,14,15).
What are the key properties of 3-butyl-8-nitroquinolin-2-amine?
3-butyl-8-nitroquinolin-2-amine has a molecular weight of 245.28 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-nitroquinolin-2-amine is sourced from PubChem (CID 67057977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).