5-[(3-chloro-2-hydroxypropyl)amino]-2H-isoquinolin-1-one

C12H13ClN2O2 — CID 168638940

IUPAC5-[(3-chloro-2-hydroxypropyl)amino]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(NCC(O)CCl)cccc12
InChIInChI=1S/C12H13ClN2O2/c13-6-8(16)7-15-11-3-1-2-10-9(11)4-5-14-12(10)17/h1-5,8,15-16H,6-7H2,(H,14,17)
InChIKeyPQCPPICTGHXHOZ-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.54
Rot. Bonds4

About 5-[(3-chloro-2-hydroxypropyl)amino]-2H-isoquinolin-1-one

5-[(3-chloro-2-hydroxypropyl)amino]-2H-isoquinolin-1-one (PubChem CID 168638940) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 5-[(3-chloro-2-hydroxypropyl)amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[(3-chloro-2-hydroxypropyl)amino]-2H-isoquinolin-1-one
PubChem CID168638940
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name5-[(3-chloro-2-hydroxypropyl)amino]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(NCC(O)CCl)cccc12
InChIInChI=1S/C12H13ClN2O2/c13-6-8(16)7-15-11-3-1-2-10-9(11)4-5-14-12(10)17/h1-5,8,15-16H,6-7H2,(H,14,17)
InChIKeyPQCPPICTGHXHOZ-UHFFFAOYSA-N
XLogP1.54
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.54
H-Bond Donors ≤ 53
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 5-[(3-chloro-2-hydroxypropyl)amino]-2H-isoquinolin-1-one?
The IUPAC name of 5-[(3-chloro-2-hydroxypropyl)amino]-2H-isoquinolin-1-one (CID 168638940) is 5-[(3-chloro-2-hydroxypropyl)amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[(3-chloro-2-hydroxypropyl)amino]-2H-isoquinolin-1-one?
The canonical SMILES for 5-[(3-chloro-2-hydroxypropyl)amino]-2H-isoquinolin-1-one is O=c1[nH]ccc2c(NCC(O)CCl)cccc12.
What is the InChIKey of 5-[(3-chloro-2-hydroxypropyl)amino]-2H-isoquinolin-1-one?
The InChIKey is PQCPPICTGHXHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c13-6-8(16)7-15-11-3-1-2-10-9(11)4-5-14-12(10)17/h1-5,8,15-16H,6-7H2,(H,14,17).
What are the key properties of 5-[(3-chloro-2-hydroxypropyl)amino]-2H-isoquinolin-1-one?
5-[(3-chloro-2-hydroxypropyl)amino]-2H-isoquinolin-1-one has a molecular weight of 252.70 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-hydroxypropyl)amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 168638940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).