7-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-3H-isoindol-1-one

C12H15ClN2O2 — CID 168637149

IUPAC7-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cccc(NCC(O)CCl)c2C1=O
InChIInChI=1S/C12H15ClN2O2/c1-15-7-8-3-2-4-10(11(8)12(15)17)14-6-9(16)5-13/h2-4,9,14,16H,5-7H2,1H3
InChIKeyFOHWZDNYUQNYCO-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.28
Rot. Bonds4

About 7-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-3H-isoindol-1-one

7-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-3H-isoindol-1-one (PubChem CID 168637149) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 7-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-3H-isoindol-1-one
PubChem CID168637149
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name7-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cccc(NCC(O)CCl)c2C1=O
InChIInChI=1S/C12H15ClN2O2/c1-15-7-8-3-2-4-10(11(8)12(15)17)14-6-9(16)5-13/h2-4,9,14,16H,5-7H2,1H3
InChIKeyFOHWZDNYUQNYCO-UHFFFAOYSA-N
XLogP1.28
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 7-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 7-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-3H-isoindol-1-one (CID 168637149) is 7-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 7-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 7-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-3H-isoindol-1-one is CN1Cc2cccc(NCC(O)CCl)c2C1=O.
What is the InChIKey of 7-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-3H-isoindol-1-one?
The InChIKey is FOHWZDNYUQNYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-15-7-8-3-2-4-10(11(8)12(15)17)14-6-9(16)5-13/h2-4,9,14,16H,5-7H2,1H3.
What are the key properties of 7-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-3H-isoindol-1-one?
7-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-3H-isoindol-1-one has a molecular weight of 254.72 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 168637149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).