5-(3-methylpiperazin-1-yl)-8-nitroquinoline

C14H16N4O2 — CID 62479803

IUPAC5-(3-methylpiperazin-1-yl)-8-nitroquinoline
SMILESCC1CN(c2ccc([N+](=O)[O-])c3ncccc23)CCN1
InChIInChI=1S/C14H16N4O2/c1-10-9-17(8-7-15-10)12-4-5-13(18(19)20)14-11(12)3-2-6-16-14/h2-6,10,15H,7-9H2,1H3
InChIKeyIWSIQOATONWKJD-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.94
Rot. Bonds2

About 5-(3-methylpiperazin-1-yl)-8-nitroquinoline

5-(3-methylpiperazin-1-yl)-8-nitroquinoline (PubChem CID 62479803) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 5-(3-methylpiperazin-1-yl)-8-nitroquinoline.

Molecular Properties

Compound Name5-(3-methylpiperazin-1-yl)-8-nitroquinoline
PubChem CID62479803
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name5-(3-methylpiperazin-1-yl)-8-nitroquinoline
SMILESCC1CN(c2ccc([N+](=O)[O-])c3ncccc23)CCN1
InChIInChI=1S/C14H16N4O2/c1-10-9-17(8-7-15-10)12-4-5-13(18(19)20)14-11(12)3-2-6-16-14/h2-6,10,15H,7-9H2,1H3
InChIKeyIWSIQOATONWKJD-UHFFFAOYSA-N
XLogP1.94
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(3-methylpiperazin-1-yl)-8-nitroquinoline?
The IUPAC name of 5-(3-methylpiperazin-1-yl)-8-nitroquinoline (CID 62479803) is 5-(3-methylpiperazin-1-yl)-8-nitroquinoline.
What is the SMILES notation for 5-(3-methylpiperazin-1-yl)-8-nitroquinoline?
The canonical SMILES for 5-(3-methylpiperazin-1-yl)-8-nitroquinoline is CC1CN(c2ccc([N+](=O)[O-])c3ncccc23)CCN1.
What is the InChIKey of 5-(3-methylpiperazin-1-yl)-8-nitroquinoline?
The InChIKey is IWSIQOATONWKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-10-9-17(8-7-15-10)12-4-5-13(18(19)20)14-11(12)3-2-6-16-14/h2-6,10,15H,7-9H2,1H3.
What are the key properties of 5-(3-methylpiperazin-1-yl)-8-nitroquinoline?
5-(3-methylpiperazin-1-yl)-8-nitroquinoline has a molecular weight of 272.31 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylpiperazin-1-yl)-8-nitroquinoline is sourced from PubChem (CID 62479803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).