4-(3-methyl-6-nitroquinolin-2-yl)piperazine-1-carbaldehyde

C15H16N4O3 — CID 86599779

IUPAC4-(3-methyl-6-nitroquinolin-2-yl)piperazine-1-carbaldehyde
SMILESCc1cc2cc([N+](=O)[O-])ccc2nc1N1CCN(C=O)CC1
InChIInChI=1S/C15H16N4O3/c1-11-8-12-9-13(19(21)22)2-3-14(12)16-15(11)18-6-4-17(10-20)5-7-18/h2-3,8-10H,4-7H2,1H3
InChIKeyRUASVFIZEZTMRJ-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.73
Rot. Bonds3

About 4-(3-methyl-6-nitroquinolin-2-yl)piperazine-1-carbaldehyde

4-(3-methyl-6-nitroquinolin-2-yl)piperazine-1-carbaldehyde (PubChem CID 86599779) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 4-(3-methyl-6-nitroquinolin-2-yl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(3-methyl-6-nitroquinolin-2-yl)piperazine-1-carbaldehyde
PubChem CID86599779
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name4-(3-methyl-6-nitroquinolin-2-yl)piperazine-1-carbaldehyde
SMILESCc1cc2cc([N+](=O)[O-])ccc2nc1N1CCN(C=O)CC1
InChIInChI=1S/C15H16N4O3/c1-11-8-12-9-13(19(21)22)2-3-14(12)16-15(11)18-6-4-17(10-20)5-7-18/h2-3,8-10H,4-7H2,1H3
InChIKeyRUASVFIZEZTMRJ-UHFFFAOYSA-N
XLogP1.73
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

6-nitro-2,3-di(piperazin-1-yl)quinoxaline
CID 5009613
6-nitro-2,3-di(piperidin-1-yl)quinoxaline
CID 4597717
4-[4-(furan-2-yl)-6-nitroquinolin-2-yl]piperazine-1-carbaldehyde
CID 86599783
2-(azetidin-1-yl)-6-nitroquinoline
CID 121008923
1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine
CID 70571438
3-(4-ethylpiperazin-1-yl)-7-nitroquinoxaline-2-carbonitrile
CID 15650631
2,3-bis[4-(2,4-difluorophenyl)piperazin-1-yl]-6-nitroquinoxaline
CID 53363933
2,3-bis(3,5-dimethylpyrazol-1-yl)-6-nitroquinoxaline
CID 1249564
1-(6-nitroquinazolin-4-yl)piperidine-4-carbaldehyde
CID 64588886
5-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde
CID 4903897
4-(3-nitrobenzoyl)piperazine-1-carbaldehyde
CID 774429
2-(4-butylpiperazin-1-yl)-6-nitroquinoline
CID 73265420

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-6-nitroquinolin-2-yl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(3-methyl-6-nitroquinolin-2-yl)piperazine-1-carbaldehyde (CID 86599779) is 4-(3-methyl-6-nitroquinolin-2-yl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(3-methyl-6-nitroquinolin-2-yl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(3-methyl-6-nitroquinolin-2-yl)piperazine-1-carbaldehyde is Cc1cc2cc([N+](=O)[O-])ccc2nc1N1CCN(C=O)CC1.
What is the InChIKey of 4-(3-methyl-6-nitroquinolin-2-yl)piperazine-1-carbaldehyde?
The InChIKey is RUASVFIZEZTMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-11-8-12-9-13(19(21)22)2-3-14(12)16-15(11)18-6-4-17(10-20)5-7-18/h2-3,8-10H,4-7H2,1H3.
What are the key properties of 4-(3-methyl-6-nitroquinolin-2-yl)piperazine-1-carbaldehyde?
4-(3-methyl-6-nitroquinolin-2-yl)piperazine-1-carbaldehyde has a molecular weight of 300.32 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-6-nitroquinolin-2-yl)piperazine-1-carbaldehyde is sourced from PubChem (CID 86599779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).