2,2,2-trichloro-N-isoquinolin-8-ylacetamide

C11H7Cl3N2O — CID 22032621

IUPAC2,2,2-trichloro-N-isoquinolin-8-ylacetamide
SMILESO=C(Nc1cccc2ccncc12)C(Cl)(Cl)Cl
InChIInChI=1S/C11H7Cl3N2O/c12-11(13,14)10(17)16-9-3-1-2-7-4-5-15-6-8(7)9/h1-6H,(H,16,17)
InChIKeyHEHGTAALEHFBRH-UHFFFAOYSA-N
MW289.55 g/mol
LogP3.54
Rot. Bonds1

About 2,2,2-trichloro-N-isoquinolin-8-ylacetamide

2,2,2-trichloro-N-isoquinolin-8-ylacetamide (PubChem CID 22032621) has the molecular formula C11H7Cl3N2O and a molecular weight of 289.55 g/mol. Its IUPAC name is 2,2,2-trichloro-N-isoquinolin-8-ylacetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-isoquinolin-8-ylacetamide
PubChem CID22032621
Molecular FormulaC11H7Cl3N2O
Molecular Weight289.55 g/mol
Exact Mass287.96
IUPAC Name2,2,2-trichloro-N-isoquinolin-8-ylacetamide
SMILESO=C(Nc1cccc2ccncc12)C(Cl)(Cl)Cl
InChIInChI=1S/C11H7Cl3N2O/c12-11(13,14)10(17)16-9-3-1-2-7-4-5-15-6-8(7)9/h1-6H,(H,16,17)
InChIKeyHEHGTAALEHFBRH-UHFFFAOYSA-N
XLogP3.54
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.55
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

isoquinolin-8-ylurea
CID 67363282
N-(3-aminoisoquinolin-5-yl)-2,2,2-trichloroacetamide
CID 22337669
2-amino-N-isoquinolin-5-yl-2-methylpropanamide
CID 61264999
3-(isoquinolin-8-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid
CID 107369823
2-bromo-5-chloro-N-isoquinolin-8-ylbenzamide
CID 103747527
N-isoquinolin-8-yl-2-(2-methoxyethoxy)acetamide
CID 103747528
2-[2-(isoquinolin-8-ylamino)-2-oxoethyl]benzoic acid
CID 11779892
4-amino-N-isoquinolin-8-yl-2-methylbutanamide
CID 80543976
3-(isoquinolin-8-ylcarbamoylamino)-2-methoxypropanoic acid
CID 106110351
N-isoquinolin-8-yl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 167745801
(2R,5S)-5-(isoquinolin-8-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102945466
4-fluoro-2-iodo-N-isoquinolin-8-ylbenzamide
CID 103747532

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-isoquinolin-8-ylacetamide?
The IUPAC name of 2,2,2-trichloro-N-isoquinolin-8-ylacetamide (CID 22032621) is 2,2,2-trichloro-N-isoquinolin-8-ylacetamide.
What is the SMILES notation for 2,2,2-trichloro-N-isoquinolin-8-ylacetamide?
The canonical SMILES for 2,2,2-trichloro-N-isoquinolin-8-ylacetamide is O=C(Nc1cccc2ccncc12)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N-isoquinolin-8-ylacetamide?
The InChIKey is HEHGTAALEHFBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl3N2O/c12-11(13,14)10(17)16-9-3-1-2-7-4-5-15-6-8(7)9/h1-6H,(H,16,17).
What are the key properties of 2,2,2-trichloro-N-isoquinolin-8-ylacetamide?
2,2,2-trichloro-N-isoquinolin-8-ylacetamide has a molecular weight of 289.55 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-isoquinolin-8-ylacetamide is sourced from PubChem (CID 22032621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).