4-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]morpholine

C9H16ClN2O+ — CID 59360854

IUPAC4-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]morpholine
SMILESClC(N1CCOCC1)=[N+]1CCCC1
InChIInChI=1S/C9H16ClN2O/c10-9(11-3-1-2-4-11)12-5-7-13-8-6-12/h1-8H2/q+1
InChIKeyYCVWVUXAAPGIIM-UHFFFAOYSA-N
MW203.69 g/mol
LogP0.72
Rot. Bonds

About 4-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]morpholine

4-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]morpholine (PubChem CID 59360854) has the molecular formula C9H16ClN2O+ and a molecular weight of 203.69 g/mol. Its IUPAC name is 4-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]morpholine.

Molecular Properties

Compound Name4-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]morpholine
PubChem CID59360854
Molecular FormulaC9H16ClN2O+
Molecular Weight203.69 g/mol
Exact Mass203.09
IUPAC Name4-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]morpholine
SMILESClC(N1CCOCC1)=[N+]1CCCC1
InChIInChI=1S/C9H16ClN2O/c10-9(11-3-1-2-4-11)12-5-7-13-8-6-12/h1-8H2/q+1
InChIKeyYCVWVUXAAPGIIM-UHFFFAOYSA-N
XLogP0.72
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.69
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]morpholine?
The IUPAC name of 4-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]morpholine (CID 59360854) is 4-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]morpholine.
What is the SMILES notation for 4-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]morpholine?
The canonical SMILES for 4-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]morpholine is ClC(N1CCOCC1)=[N+]1CCCC1.
What is the InChIKey of 4-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]morpholine?
The InChIKey is YCVWVUXAAPGIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN2O/c10-9(11-3-1-2-4-11)12-5-7-13-8-6-12/h1-8H2/q+1.
What are the key properties of 4-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]morpholine?
4-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]morpholine has a molecular weight of 203.69 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]morpholine is sourced from PubChem (CID 59360854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).