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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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).