1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid

C17H16N4O4 — CID 122106703

IUPAC1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(c2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)C1
InChIInChI=1S/C17H16N4O4/c1-10-4-12(17(22)23)9-20(8-10)16-5-11(7-18)14-6-13(21(24)25)2-3-15(14)19-16/h2-3,5-6,10,12H,4,8-9H2,1H3,(H,22,23)
InChIKeyNQGQFMOSBWBICL-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.56
Rot. Bonds3

About 1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid

1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122106703) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122106703
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(c2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)C1
InChIInChI=1S/C17H16N4O4/c1-10-4-12(17(22)23)9-20(8-10)16-5-11(7-18)14-6-13(21(24)25)2-3-15(14)19-16/h2-3,5-6,10,12H,4,8-9H2,1H3,(H,22,23)
InChIKeyNQGQFMOSBWBICL-UHFFFAOYSA-N
XLogP2.56
TPSA120.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133454385
1-(4-cyano-6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326947
(3aS,6aR)-2-(4-cyano-6-nitroquinolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063272
2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133486318
2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-nitroquinoline-4-carbonitrile
CID 133463918
2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133317089
2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile
CID 133310884
2-(3-ethyl-4-oxoimidazolidin-1-yl)-6-nitroquinoline-4-carbonitrile
CID 133499814
6-nitro-2-(4-pyrazin-2-ylpiperazin-1-yl)quinoline-4-carbonitrile
CID 133310248
2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133310580
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133310291
tert-butyl N-[1-(4-cyano-6-nitroquinolin-2-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395636

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid (CID 122106703) is 1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(c2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)C1.
What is the InChIKey of 1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is NQGQFMOSBWBICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-10-4-12(17(22)23)9-20(8-10)16-5-11(7-18)14-6-13(21(24)25)2-3-15(14)19-16/h2-3,5-6,10,12H,4,8-9H2,1H3,(H,22,23).
What are the key properties of 1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid?
1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 340.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122106703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).