2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]propanamide

C9H16ClNO3 — CID 104759844

IUPAC2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]propanamide
SMILESCOC1(CNC(=O)C(C)Cl)CCOC1
InChIInChI=1S/C9H16ClNO3/c1-7(10)8(12)11-5-9(13-2)3-4-14-6-9/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyDLRHBAOOOMROLH-UHFFFAOYSA-N
MW221.68 g/mol
LogP0.54
Rot. Bonds4

About 2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]propanamide

2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]propanamide (PubChem CID 104759844) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is 2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]propanamide
PubChem CID104759844
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Name2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]propanamide
SMILESCOC1(CNC(=O)C(C)Cl)CCOC1
InChIInChI=1S/C9H16ClNO3/c1-7(10)8(12)11-5-9(13-2)3-4-14-6-9/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyDLRHBAOOOMROLH-UHFFFAOYSA-N
XLogP0.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]propanamide?
The IUPAC name of 2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]propanamide (CID 104759844) is 2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]propanamide.
What is the SMILES notation for 2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]propanamide?
The canonical SMILES for 2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]propanamide is COC1(CNC(=O)C(C)Cl)CCOC1.
What is the InChIKey of 2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]propanamide?
The InChIKey is DLRHBAOOOMROLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3/c1-7(10)8(12)11-5-9(13-2)3-4-14-6-9/h7H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]propanamide?
2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]propanamide has a molecular weight of 221.68 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]propanamide is sourced from PubChem (CID 104759844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).