3-(4-methylpiperazin-1-yl)-5-nitroquinoline

C14H16N4O2 — CID 52937806

IUPAC3-(4-methylpiperazin-1-yl)-5-nitroquinoline
SMILESCN1CCN(c2cnc3cccc([N+](=O)[O-])c3c2)CC1
InChIInChI=1S/C14H16N4O2/c1-16-5-7-17(8-6-16)11-9-12-13(15-10-11)3-2-4-14(12)18(19)20/h2-4,9-10H,5-8H2,1H3
InChIKeyGETOGWKTAMUIKH-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.89
Rot. Bonds2

About 3-(4-methylpiperazin-1-yl)-5-nitroquinoline

3-(4-methylpiperazin-1-yl)-5-nitroquinoline (PubChem CID 52937806) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-5-nitroquinoline.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-5-nitroquinoline
PubChem CID52937806
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name3-(4-methylpiperazin-1-yl)-5-nitroquinoline
SMILESCN1CCN(c2cnc3cccc([N+](=O)[O-])c3c2)CC1
InChIInChI=1S/C14H16N4O2/c1-16-5-7-17(8-6-16)11-9-12-13(15-10-11)3-2-4-14(12)18(19)20/h2-4,9-10H,5-8H2,1H3
InChIKeyGETOGWKTAMUIKH-UHFFFAOYSA-N
XLogP1.89
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
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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Related Compounds

3-(4-methylpiperazin-1-yl)-5-phenylmethoxyquinoline
CID 50994942
3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)quinolin-7-amine
CID 52937422
3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine
CID 50997095
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine
CID 176669342
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172
N-[3-(4-acetylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide
CID 50997272
N-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-2-nitroaniline
CID 175909286
methyl 4-[5-nitro-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate
CID 52937322
[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol
CID 114057772
4-chloro-3-nitroquinoline;ethane
CID 90799881

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-5-nitroquinoline?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-5-nitroquinoline (CID 52937806) is 3-(4-methylpiperazin-1-yl)-5-nitroquinoline.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-5-nitroquinoline?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-5-nitroquinoline is CN1CCN(c2cnc3cccc([N+](=O)[O-])c3c2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-5-nitroquinoline?
The InChIKey is GETOGWKTAMUIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-16-5-7-17(8-6-16)11-9-12-13(15-10-11)3-2-4-14(12)18(19)20/h2-4,9-10H,5-8H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-5-nitroquinoline?
3-(4-methylpiperazin-1-yl)-5-nitroquinoline has a molecular weight of 272.31 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-5-nitroquinoline is sourced from PubChem (CID 52937806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).