2-methyl-2-morpholin-4-yl-3-(5-nitrothiophen-2-yl)propanenitrile

C12H15N3O3S — CID 84751912

IUPAC2-methyl-2-morpholin-4-yl-3-(5-nitrothiophen-2-yl)propanenitrile
SMILESCC(C#N)(Cc1ccc([N+](=O)[O-])s1)N1CCOCC1
InChIInChI=1S/C12H15N3O3S/c1-12(9-13,14-4-6-18-7-5-14)8-10-2-3-11(19-10)15(16)17/h2-3H,4-8H2,1H3
InChIKeyNODHBHQTGZCHAW-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.81
Rot. Bonds4

About 2-methyl-2-morpholin-4-yl-3-(5-nitrothiophen-2-yl)propanenitrile

2-methyl-2-morpholin-4-yl-3-(5-nitrothiophen-2-yl)propanenitrile (PubChem CID 84751912) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-methyl-2-morpholin-4-yl-3-(5-nitrothiophen-2-yl)propanenitrile.

Molecular Properties

Compound Name2-methyl-2-morpholin-4-yl-3-(5-nitrothiophen-2-yl)propanenitrile
PubChem CID84751912
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-methyl-2-morpholin-4-yl-3-(5-nitrothiophen-2-yl)propanenitrile
SMILESCC(C#N)(Cc1ccc([N+](=O)[O-])s1)N1CCOCC1
InChIInChI=1S/C12H15N3O3S/c1-12(9-13,14-4-6-18-7-5-14)8-10-2-3-11(19-10)15(16)17/h2-3H,4-8H2,1H3
InChIKeyNODHBHQTGZCHAW-UHFFFAOYSA-N
XLogP1.81
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.81
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-methyl-2-morpholin-4-yl-3-(5-nitrothiophen-2-yl)propanenitrile?
The IUPAC name of 2-methyl-2-morpholin-4-yl-3-(5-nitrothiophen-2-yl)propanenitrile (CID 84751912) is 2-methyl-2-morpholin-4-yl-3-(5-nitrothiophen-2-yl)propanenitrile.
What is the SMILES notation for 2-methyl-2-morpholin-4-yl-3-(5-nitrothiophen-2-yl)propanenitrile?
The canonical SMILES for 2-methyl-2-morpholin-4-yl-3-(5-nitrothiophen-2-yl)propanenitrile is CC(C#N)(Cc1ccc([N+](=O)[O-])s1)N1CCOCC1.
What is the InChIKey of 2-methyl-2-morpholin-4-yl-3-(5-nitrothiophen-2-yl)propanenitrile?
The InChIKey is NODHBHQTGZCHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-12(9-13,14-4-6-18-7-5-14)8-10-2-3-11(19-10)15(16)17/h2-3H,4-8H2,1H3.
What are the key properties of 2-methyl-2-morpholin-4-yl-3-(5-nitrothiophen-2-yl)propanenitrile?
2-methyl-2-morpholin-4-yl-3-(5-nitrothiophen-2-yl)propanenitrile has a molecular weight of 281.34 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-morpholin-4-yl-3-(5-nitrothiophen-2-yl)propanenitrile is sourced from PubChem (CID 84751912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).