2-pyrrolidin-1-ium-1-yl-N-(2,4,5-trichlorophenyl)acetamide

C12H14Cl3N2O+ — CID 8901846

IUPAC2-pyrrolidin-1-ium-1-yl-N-(2,4,5-trichlorophenyl)acetamide
SMILESO=C(C[NH+]1CCCC1)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H13Cl3N2O/c13-8-5-10(15)11(6-9(8)14)16-12(18)7-17-3-1-2-4-17/h5-6H,1-4,7H2,(H,16,18)/p+1
InChIKeyWIROSFUACGFQGL-UHFFFAOYSA-O
MW308.62 g/mol
LogP2.26
Rot. Bonds3

About 2-pyrrolidin-1-ium-1-yl-N-(2,4,5-trichlorophenyl)acetamide

2-pyrrolidin-1-ium-1-yl-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 8901846) has the molecular formula C12H14Cl3N2O+ and a molecular weight of 308.62 g/mol. Its IUPAC name is 2-pyrrolidin-1-ium-1-yl-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-pyrrolidin-1-ium-1-yl-N-(2,4,5-trichlorophenyl)acetamide
PubChem CID8901846
Molecular FormulaC12H14Cl3N2O+
Molecular Weight308.62 g/mol
Exact Mass307.02
IUPAC Name2-pyrrolidin-1-ium-1-yl-N-(2,4,5-trichlorophenyl)acetamide
SMILESO=C(C[NH+]1CCCC1)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H13Cl3N2O/c13-8-5-10(15)11(6-9(8)14)16-12(18)7-17-3-1-2-4-17/h5-6H,1-4,7H2,(H,16,18)/p+1
InChIKeyWIROSFUACGFQGL-UHFFFAOYSA-O
XLogP2.26
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.62
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-[(2-piperidin-1-ium-1-ylacetyl)amino]phenyl]-2-piperidin-1-ium-1-ylacetamide
CID 7334246
2-(azocan-1-ium-1-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 8583722
2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 2539642
ethyl (3S)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532823
ethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532819
N-(2-chloro-3-pyridinyl)-2-piperidin-1-ium-1-ylacetamide
CID 7784525
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-chloro-4-methylphenyl)acetamide
CID 9130973
2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
CID 7872756
N-(2,6-dichloro-4-sulfamoylphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 9249472
N-(2,4-difluorophenyl)-2-piperidin-1-ium-1-ylacetamide
CID 6934505
2-(azocan-1-ium-1-yl)-N-(2-iodophenyl)acetamide
CID 2655331
2-(1-aminocyclohexyl)-N-(2,4,5-trichlorophenyl)acetamide
CID 64685123

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ium-1-yl-N-(2,4,5-trichlorophenyl)acetamide?
The IUPAC name of 2-pyrrolidin-1-ium-1-yl-N-(2,4,5-trichlorophenyl)acetamide (CID 8901846) is 2-pyrrolidin-1-ium-1-yl-N-(2,4,5-trichlorophenyl)acetamide.
What is the SMILES notation for 2-pyrrolidin-1-ium-1-yl-N-(2,4,5-trichlorophenyl)acetamide?
The canonical SMILES for 2-pyrrolidin-1-ium-1-yl-N-(2,4,5-trichlorophenyl)acetamide is O=C(C[NH+]1CCCC1)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-pyrrolidin-1-ium-1-yl-N-(2,4,5-trichlorophenyl)acetamide?
The InChIKey is WIROSFUACGFQGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13Cl3N2O/c13-8-5-10(15)11(6-9(8)14)16-12(18)7-17-3-1-2-4-17/h5-6H,1-4,7H2,(H,16,18)/p+1.
What are the key properties of 2-pyrrolidin-1-ium-1-yl-N-(2,4,5-trichlorophenyl)acetamide?
2-pyrrolidin-1-ium-1-yl-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 308.62 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ium-1-yl-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 8901846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).