2-chloro-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]acetamide

C12H13ClN2O2 — CID 166408853

IUPAC2-chloro-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]acetamide
SMILESO=C(CCl)NCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C12H13ClN2O2/c13-5-11(16)14-6-12(17)15-7-9-3-1-2-4-10(9)8-15/h1-4H,5-8H2,(H,14,16)
InChIKeyCFIMRTOYADWEHN-UHFFFAOYSA-N
MW252.70 g/mol
LogP0.88
Rot. Bonds3

About 2-chloro-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]acetamide

2-chloro-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]acetamide (PubChem CID 166408853) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-chloro-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]acetamide
PubChem CID166408853
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-chloro-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]acetamide
SMILESO=C(CCl)NCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C12H13ClN2O2/c13-5-11(16)14-6-12(17)15-7-9-3-1-2-4-10(9)8-15/h1-4H,5-8H2,(H,14,16)
InChIKeyCFIMRTOYADWEHN-UHFFFAOYSA-N
XLogP0.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 50.88
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

2-amino-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]acetamide
CID 55049954
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-phenylacetamide
CID 2567857
1-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)ethanone
CID 62230150
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide
CID 119769498
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111537805
2-(cyclopropylmethylamino)-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]acetamide;hydrochloride
CID 119783983
4-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]pentanamide;hydrochloride
CID 120562655
S-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] ethanethioate
CID 166512227
1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
1-(1,3-dihydroisoindol-2-yl)-2-phenylethanone
CID 110472108
1-(1,3-dihydroisoindol-2-yl)-4-(pyrimidin-2-ylamino)butan-1-one
CID 122156241
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(4-ethoxyphenyl)acetamide
CID 110370885

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]acetamide?
The IUPAC name of 2-chloro-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]acetamide (CID 166408853) is 2-chloro-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]acetamide?
The canonical SMILES for 2-chloro-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]acetamide is O=C(CCl)NCC(=O)N1Cc2ccccc2C1.
What is the InChIKey of 2-chloro-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]acetamide?
The InChIKey is CFIMRTOYADWEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c13-5-11(16)14-6-12(17)15-7-9-3-1-2-4-10(9)8-15/h1-4H,5-8H2,(H,14,16).
What are the key properties of 2-chloro-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]acetamide?
2-chloro-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]acetamide has a molecular weight of 252.70 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]acetamide is sourced from PubChem (CID 166408853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).