8-(3,5-dimethylpiperazin-1-yl)-5-nitroquinoline

C15H18N4O2 — CID 2729734

IUPAC8-(3,5-dimethylpiperazin-1-yl)-5-nitroquinoline
SMILESCC1CN(c2ccc([N+](=O)[O-])c3cccnc23)CC(C)N1
InChIInChI=1S/C15H18N4O2/c1-10-8-18(9-11(2)17-10)14-6-5-13(19(20)21)12-4-3-7-16-15(12)14/h3-7,10-11,17H,8-9H2,1-2H3
InChIKeyVUIFYXAJJLSBES-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.33
Rot. Bonds2

About 8-(3,5-dimethylpiperazin-1-yl)-5-nitroquinoline

8-(3,5-dimethylpiperazin-1-yl)-5-nitroquinoline (PubChem CID 2729734) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 8-(3,5-dimethylpiperazin-1-yl)-5-nitroquinoline.

Molecular Properties

Compound Name8-(3,5-dimethylpiperazin-1-yl)-5-nitroquinoline
PubChem CID2729734
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name8-(3,5-dimethylpiperazin-1-yl)-5-nitroquinoline
SMILESCC1CN(c2ccc([N+](=O)[O-])c3cccnc23)CC(C)N1
InChIInChI=1S/C15H18N4O2/c1-10-8-18(9-11(2)17-10)14-6-5-13(19(20)21)12-4-3-7-16-15(12)14/h3-7,10-11,17H,8-9H2,1-2H3
InChIKeyVUIFYXAJJLSBES-UHFFFAOYSA-N
XLogP2.33
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.33
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 8-(3,5-dimethylpiperazin-1-yl)-5-nitroquinoline?
The IUPAC name of 8-(3,5-dimethylpiperazin-1-yl)-5-nitroquinoline (CID 2729734) is 8-(3,5-dimethylpiperazin-1-yl)-5-nitroquinoline.
What is the SMILES notation for 8-(3,5-dimethylpiperazin-1-yl)-5-nitroquinoline?
The canonical SMILES for 8-(3,5-dimethylpiperazin-1-yl)-5-nitroquinoline is CC1CN(c2ccc([N+](=O)[O-])c3cccnc23)CC(C)N1.
What is the InChIKey of 8-(3,5-dimethylpiperazin-1-yl)-5-nitroquinoline?
The InChIKey is VUIFYXAJJLSBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-10-8-18(9-11(2)17-10)14-6-5-13(19(20)21)12-4-3-7-16-15(12)14/h3-7,10-11,17H,8-9H2,1-2H3.
What are the key properties of 8-(3,5-dimethylpiperazin-1-yl)-5-nitroquinoline?
8-(3,5-dimethylpiperazin-1-yl)-5-nitroquinoline has a molecular weight of 286.33 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dimethylpiperazin-1-yl)-5-nitroquinoline is sourced from PubChem (CID 2729734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).