2-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)acetamide

C11H13ClN2O — CID 19691999

IUPAC2-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)acetamide
SMILESCC1c2ccccc2CN1NC(=O)CCl
InChIInChI=1S/C11H13ClN2O/c1-8-10-5-3-2-4-9(10)7-14(8)13-11(15)6-12/h2-5,8H,6-7H2,1H3,(H,13,15)
InChIKeyCMMZYNWMMNLRJZ-UHFFFAOYSA-N
MW224.69 g/mol
LogP1.83
Rot. Bonds2

About 2-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)acetamide

2-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)acetamide (PubChem CID 19691999) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 2-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)acetamide
PubChem CID19691999
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name2-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)acetamide
SMILESCC1c2ccccc2CN1NC(=O)CCl
InChIInChI=1S/C11H13ClN2O/c1-8-10-5-3-2-4-9(10)7-14(8)13-11(15)6-12/h2-5,8H,6-7H2,1H3,(H,13,15)
InChIKeyCMMZYNWMMNLRJZ-UHFFFAOYSA-N
XLogP1.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1-methyl-1,3-dihydroisoindol-2-yl)acetamide?
The IUPAC name of 2-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)acetamide (CID 19691999) is 2-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)acetamide.
What is the SMILES notation for 2-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)acetamide?
The canonical SMILES for 2-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)acetamide is CC1c2ccccc2CN1NC(=O)CCl.
What is the InChIKey of 2-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)acetamide?
The InChIKey is CMMZYNWMMNLRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-8-10-5-3-2-4-9(10)7-14(8)13-11(15)6-12/h2-5,8H,6-7H2,1H3,(H,13,15).
What are the key properties of 2-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)acetamide?
2-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)acetamide has a molecular weight of 224.69 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-methyl-1,3-dihydroisoindol-2-yl)acetamide is sourced from PubChem (CID 19691999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).