2-chloro-N-[3-(1H-imidazol-1-ium-1-yl)propyl]acetamide chloride

C8H13Cl2N3O — CID 18532088

IUPAC2-chloro-N-[3-(1H-imidazol-1-ium-1-yl)propyl]acetamide chloride
SMILESO=C(CCl)NCCC[NH+]1C=CN=C1.[Cl-]
InChIInChI=1S/C8H12ClN3O.ClH/c9-6-8(13)11-2-1-4-12-5-3-10-7-12;/h3,5,7H,1-2,4,6H2,(H,11,13);1H
InChIKeyATNYYNWAWZGQBB-UHFFFAOYSA-N
MW238.12 g/mol
LogP-3.87
Rot. Bonds5

About 2-chloro-N-[3-(1H-imidazol-1-ium-1-yl)propyl]acetamide chloride

2-chloro-N-[3-(1H-imidazol-1-ium-1-yl)propyl]acetamide chloride (PubChem CID 18532088) has the molecular formula C8H13Cl2N3O and a molecular weight of 238.12 g/mol. Its IUPAC name is 2-chloro-N-[3-(1H-imidazol-1-ium-1-yl)propyl]acetamide chloride.

Molecular Properties

Compound Name2-chloro-N-[3-(1H-imidazol-1-ium-1-yl)propyl]acetamide chloride
PubChem CID18532088
Molecular FormulaC8H13Cl2N3O
Molecular Weight238.12 g/mol
Exact Mass237.04
IUPAC Name2-chloro-N-[3-(1H-imidazol-1-ium-1-yl)propyl]acetamide chloride
SMILESO=C(CCl)NCCC[NH+]1C=CN=C1.[Cl-]
InChIInChI=1S/C8H12ClN3O.ClH/c9-6-8(13)11-2-1-4-12-5-3-10-7-12;/h3,5,7H,1-2,4,6H2,(H,11,13);1H
InChIKeyATNYYNWAWZGQBB-UHFFFAOYSA-N
XLogP-3.87
TPSA45.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 5-3.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(1H-imidazol-1-ium-1-yl)propyl]acetamide chloride?
The IUPAC name of 2-chloro-N-[3-(1H-imidazol-1-ium-1-yl)propyl]acetamide chloride (CID 18532088) is 2-chloro-N-[3-(1H-imidazol-1-ium-1-yl)propyl]acetamide chloride.
What is the SMILES notation for 2-chloro-N-[3-(1H-imidazol-1-ium-1-yl)propyl]acetamide chloride?
The canonical SMILES for 2-chloro-N-[3-(1H-imidazol-1-ium-1-yl)propyl]acetamide chloride is O=C(CCl)NCCC[NH+]1C=CN=C1.[Cl-].
What is the InChIKey of 2-chloro-N-[3-(1H-imidazol-1-ium-1-yl)propyl]acetamide chloride?
The InChIKey is ATNYYNWAWZGQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O.ClH/c9-6-8(13)11-2-1-4-12-5-3-10-7-12;/h3,5,7H,1-2,4,6H2,(H,11,13);1H.
What are the key properties of 2-chloro-N-[3-(1H-imidazol-1-ium-1-yl)propyl]acetamide chloride?
2-chloro-N-[3-(1H-imidazol-1-ium-1-yl)propyl]acetamide chloride has a molecular weight of 238.12 g/mol, XLogP of -3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(1H-imidazol-1-ium-1-yl)propyl]acetamide chloride is sourced from PubChem (CID 18532088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).