3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)benzonitrile

C14H17N3O3 — CID 47430277

IUPAC3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)benzonitrile
SMILESCC1CN(c2ccc(C#N)cc2[N+](=O)[O-])CC(C)(C)O1
InChIInChI=1S/C14H17N3O3/c1-10-8-16(9-14(2,3)20-10)12-5-4-11(7-15)6-13(12)17(18)19/h4-6,10H,8-9H2,1-3H3
InChIKeyHMKHEABUZQODLV-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.47
Rot. Bonds2

About 3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)benzonitrile

3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)benzonitrile (PubChem CID 47430277) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)benzonitrile
PubChem CID47430277
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)benzonitrile
SMILESCC1CN(c2ccc(C#N)cc2[N+](=O)[O-])CC(C)(C)O1
InChIInChI=1S/C14H17N3O3/c1-10-8-16(9-14(2,3)20-10)12-5-4-11(7-15)6-13(12)17(18)19/h4-6,10H,8-9H2,1-3H3
InChIKeyHMKHEABUZQODLV-UHFFFAOYSA-N
XLogP2.47
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245651
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245653
(1S)-1-[3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)phenyl]ethanol
CID 78938359
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile
CID 40560292
4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile
CID 62478922
1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63031844
4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 55030903
[4-(4-chloro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114779472
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile
CID 124863325
1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146931
1-[4-nitro-5-(2,2,6-trimethylmorpholin-4-yl)thiophen-2-yl]ethanone
CID 115964112
4-(3-fluoro-5-nitrophenyl)-2,2,6-trimethylmorpholine
CID 80751861

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)benzonitrile?
The IUPAC name of 3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)benzonitrile (CID 47430277) is 3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)benzonitrile.
What is the SMILES notation for 3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)benzonitrile?
The canonical SMILES for 3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)benzonitrile is CC1CN(c2ccc(C#N)cc2[N+](=O)[O-])CC(C)(C)O1.
What is the InChIKey of 3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)benzonitrile?
The InChIKey is HMKHEABUZQODLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-10-8-16(9-14(2,3)20-10)12-5-4-11(7-15)6-13(12)17(18)19/h4-6,10H,8-9H2,1-3H3.
What are the key properties of 3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)benzonitrile?
3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)benzonitrile has a molecular weight of 275.31 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)benzonitrile is sourced from PubChem (CID 47430277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).