2-(5-methylsulfanylpentyl)-3-nitroquinolin-4-amine

C15H19N3O2S — CID 23076729

IUPAC2-(5-methylsulfanylpentyl)-3-nitroquinolin-4-amine
SMILESCSCCCCCc1nc2ccccc2c(N)c1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O2S/c1-21-10-6-2-3-9-13-15(18(19)20)14(16)11-7-4-5-8-12(11)17-13/h4-5,7-8H,2-3,6,9-10H2,1H3,(H2,16,17)
InChIKeyXODKSAHMGUNDHS-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.80
Rot. Bonds7

About 2-(5-methylsulfanylpentyl)-3-nitroquinolin-4-amine

2-(5-methylsulfanylpentyl)-3-nitroquinolin-4-amine (PubChem CID 23076729) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-(5-methylsulfanylpentyl)-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name2-(5-methylsulfanylpentyl)-3-nitroquinolin-4-amine
PubChem CID23076729
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-(5-methylsulfanylpentyl)-3-nitroquinolin-4-amine
SMILESCSCCCCCc1nc2ccccc2c(N)c1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O2S/c1-21-10-6-2-3-9-13-15(18(19)20)14(16)11-7-4-5-8-12(11)17-13/h4-5,7-8H,2-3,6,9-10H2,1H3,(H2,16,17)
InChIKeyXODKSAHMGUNDHS-UHFFFAOYSA-N
XLogP3.80
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-(5-methylsulfanylpentyl)-3-nitroquinolin-4-amine?
The IUPAC name of 2-(5-methylsulfanylpentyl)-3-nitroquinolin-4-amine (CID 23076729) is 2-(5-methylsulfanylpentyl)-3-nitroquinolin-4-amine.
What is the SMILES notation for 2-(5-methylsulfanylpentyl)-3-nitroquinolin-4-amine?
The canonical SMILES for 2-(5-methylsulfanylpentyl)-3-nitroquinolin-4-amine is CSCCCCCc1nc2ccccc2c(N)c1[N+](=O)[O-].
What is the InChIKey of 2-(5-methylsulfanylpentyl)-3-nitroquinolin-4-amine?
The InChIKey is XODKSAHMGUNDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-21-10-6-2-3-9-13-15(18(19)20)14(16)11-7-4-5-8-12(11)17-13/h4-5,7-8H,2-3,6,9-10H2,1H3,(H2,16,17).
What are the key properties of 2-(5-methylsulfanylpentyl)-3-nitroquinolin-4-amine?
2-(5-methylsulfanylpentyl)-3-nitroquinolin-4-amine has a molecular weight of 305.40 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylsulfanylpentyl)-3-nitroquinolin-4-amine is sourced from PubChem (CID 23076729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).