2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile

C16H16N4O3 — CID 133310884

IUPAC2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile
SMILESCC1(C)CN(c2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)CCO1
InChIInChI=1S/C16H16N4O3/c1-16(2)10-19(5-6-23-16)15-7-11(9-17)13-8-12(20(21)22)3-4-14(13)18-15/h3-4,7-8H,5-6,10H2,1-2H3
InChIKeyPWYLVIMPCPPDEH-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.63
Rot. Bonds2

About 2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile

2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile (PubChem CID 133310884) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile
PubChem CID133310884
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile
SMILESCC1(C)CN(c2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)CCO1
InChIInChI=1S/C16H16N4O3/c1-16(2)10-19(5-6-23-16)15-7-11(9-17)13-8-12(20(21)22)3-4-14(13)18-15/h3-4,7-8H,5-6,10H2,1-2H3
InChIKeyPWYLVIMPCPPDEH-UHFFFAOYSA-N
XLogP2.63
TPSA92.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
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-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-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133486318
2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133310580
2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133317089
1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106703
2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133454385
(3aS,6aR)-2-(4-cyano-6-nitroquinolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063272
2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-nitroquinoline-4-carbonitrile
CID 133463918
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133310291
ethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate
CID 133346352
2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133318466

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile (CID 133310884) is 2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile is CC1(C)CN(c2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)CCO1.
What is the InChIKey of 2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile?
The InChIKey is PWYLVIMPCPPDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-16(2)10-19(5-6-23-16)15-7-11(9-17)13-8-12(20(21)22)3-4-14(13)18-15/h3-4,7-8H,5-6,10H2,1-2H3.
What are the key properties of 2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile?
2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile has a molecular weight of 312.33 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133310884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).