4-[4-(furan-2-yl)-6-nitroquinolin-2-yl]piperazine-1-carbaldehyde

C18H16N4O4 — CID 86599783

IUPAC4-[4-(furan-2-yl)-6-nitroquinolin-2-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2cc(-c3ccco3)c3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C18H16N4O4/c23-12-20-5-7-21(8-6-20)18-11-15(17-2-1-9-26-17)14-10-13(22(24)25)3-4-16(14)19-18/h1-4,9-12H,5-8H2
InChIKeyKHXOCJZWBVXITC-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.68
Rot. Bonds4

About 4-[4-(furan-2-yl)-6-nitroquinolin-2-yl]piperazine-1-carbaldehyde

4-[4-(furan-2-yl)-6-nitroquinolin-2-yl]piperazine-1-carbaldehyde (PubChem CID 86599783) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-[4-(furan-2-yl)-6-nitroquinolin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-(furan-2-yl)-6-nitroquinolin-2-yl]piperazine-1-carbaldehyde
PubChem CID86599783
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name4-[4-(furan-2-yl)-6-nitroquinolin-2-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2cc(-c3ccco3)c3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C18H16N4O4/c23-12-20-5-7-21(8-6-20)18-11-15(17-2-1-9-26-17)14-10-13(22(24)25)3-4-16(14)19-18/h1-4,9-12H,5-8H2
InChIKeyKHXOCJZWBVXITC-UHFFFAOYSA-N
XLogP2.68
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-methyl-6-nitroquinolin-2-yl)piperazine-1-carbaldehyde
CID 86599779
[2-(furan-2-yl)-5-nitrophenyl]-phenylmethanone
CID 168528552
2-(furan-2-yl)-5-nitrobenzenethiol
CID 168527831
2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile
CID 133310884
furan-2-yl-[4-(2-methyl-6-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133451181
2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133317089
6-nitro-2-(4-pyrazin-2-ylpiperazin-1-yl)quinoline-4-carbonitrile
CID 133310248
2-(4-methylpiperazin-1-yl)-6-nitro-4-phenoxyquinazoline
CID 14614959
2-(4-ethylpiperazin-4-ium-1-yl)-4-methyl-6-nitroquinoline
CID 4114263
4-[6-(4-formylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881060
2-(2-chloro-5-nitrophenyl)furan
CID 15318128
6-nitro-2-[3-(6-nitro-4-phenylquinolin-2-yl)phenyl]-4-phenylquinoline
CID 10650785

Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-2-yl)-6-nitroquinolin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-(furan-2-yl)-6-nitroquinolin-2-yl]piperazine-1-carbaldehyde (CID 86599783) is 4-[4-(furan-2-yl)-6-nitroquinolin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-(furan-2-yl)-6-nitroquinolin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-(furan-2-yl)-6-nitroquinolin-2-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2cc(-c3ccco3)c3cc([N+](=O)[O-])ccc3n2)CC1.
What is the InChIKey of 4-[4-(furan-2-yl)-6-nitroquinolin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is KHXOCJZWBVXITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c23-12-20-5-7-21(8-6-20)18-11-15(17-2-1-9-26-17)14-10-13(22(24)25)3-4-16(14)19-18/h1-4,9-12H,5-8H2.
What are the key properties of 4-[4-(furan-2-yl)-6-nitroquinolin-2-yl]piperazine-1-carbaldehyde?
4-[4-(furan-2-yl)-6-nitroquinolin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 352.35 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-2-yl)-6-nitroquinolin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 86599783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).