2-(4-methylmorpholin-4-ium-4-yl)acetonitrile chloride

C7H13ClN2O — CID 15869779

IUPAC2-(4-methylmorpholin-4-ium-4-yl)acetonitrile chloride
SMILESC[N+]1(CC#N)CCOCC1.[Cl-]
InChIInChI=1S/C7H13N2O.ClH/c1-9(3-2-8)4-6-10-7-5-9;/h3-7H2,1H3;1H/q+1;/p-1
InChIKeyRKJIWBLWWCZAOI-UHFFFAOYSA-M
MW176.65 g/mol
LogP-3.01
Rot. Bonds1

About 2-(4-methylmorpholin-4-ium-4-yl)acetonitrile chloride

2-(4-methylmorpholin-4-ium-4-yl)acetonitrile chloride (PubChem CID 15869779) has the molecular formula C7H13ClN2O and a molecular weight of 176.65 g/mol. Its IUPAC name is 2-(4-methylmorpholin-4-ium-4-yl)acetonitrile chloride.

Molecular Properties

Compound Name2-(4-methylmorpholin-4-ium-4-yl)acetonitrile chloride
PubChem CID15869779
Molecular FormulaC7H13ClN2O
Molecular Weight176.65 g/mol
Exact Mass176.07
IUPAC Name2-(4-methylmorpholin-4-ium-4-yl)acetonitrile chloride
SMILESC[N+]1(CC#N)CCOCC1.[Cl-]
InChIInChI=1S/C7H13N2O.ClH/c1-9(3-2-8)4-6-10-7-5-9;/h3-7H2,1H3;1H/q+1;/p-1
InChIKeyRKJIWBLWWCZAOI-UHFFFAOYSA-M
XLogP-3.01
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.65
LogP ≤ 5-3.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylmorpholin-4-ium-4-yl)acetonitrile chloride?
The IUPAC name of 2-(4-methylmorpholin-4-ium-4-yl)acetonitrile chloride (CID 15869779) is 2-(4-methylmorpholin-4-ium-4-yl)acetonitrile chloride.
What is the SMILES notation for 2-(4-methylmorpholin-4-ium-4-yl)acetonitrile chloride?
The canonical SMILES for 2-(4-methylmorpholin-4-ium-4-yl)acetonitrile chloride is C[N+]1(CC#N)CCOCC1.[Cl-].
What is the InChIKey of 2-(4-methylmorpholin-4-ium-4-yl)acetonitrile chloride?
The InChIKey is RKJIWBLWWCZAOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2O.ClH/c1-9(3-2-8)4-6-10-7-5-9;/h3-7H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(4-methylmorpholin-4-ium-4-yl)acetonitrile chloride?
2-(4-methylmorpholin-4-ium-4-yl)acetonitrile chloride has a molecular weight of 176.65 g/mol, XLogP of -3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylmorpholin-4-ium-4-yl)acetonitrile chloride is sourced from PubChem (CID 15869779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).