methyl 3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropanoate

C13H12ClNO4 — CID 171864822

IUPACmethyl 3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C13H12ClNO4/c1-19-13(18)11(17)10(16)9-6-15-12(14)8-5-3-2-4-7(8)9/h2-6,10-11,16-17H,1H3
InChIKeyBLERYVZBAMOPMS-UHFFFAOYSA-N
MW281.69 g/mol
LogP1.46
Rot. Bonds3

About methyl 3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropanoate

methyl 3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropanoate (PubChem CID 171864822) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is methyl 3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropanoate
PubChem CID171864822
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Namemethyl 3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C13H12ClNO4/c1-19-13(18)11(17)10(16)9-6-15-12(14)8-5-3-2-4-7(8)9/h2-6,10-11,16-17H,1H3
InChIKeyBLERYVZBAMOPMS-UHFFFAOYSA-N
XLogP1.46
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 2,3-dihydroxy-3-phenanthren-9-ylpropanoate
CID 171865077
methyl 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate
CID 171864714
methyl 3-(5-aminonaphthalen-1-yl)-2,3-dihydroxypropanoate
CID 171864828
methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572
benzyl N-[3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171856690
methyl 3-(4-chloro-2-pyridinyl)-2,3-dihydroxypropanoate
CID 171863547
methyl 3-(4-chloroquinazolin-7-yl)-2,3-dihydroxypropanoate
CID 171864805
methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate
CID 150198821
methyl 2,3-dihydroxy-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)propanoate
CID 171864239
methyl 2,3-dihydroxy-3-[2-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 171864626
methyl 3-(2-chloro-5-methylphenyl)-2,3-dihydroxypropanoate
CID 171863608
methyl 3-chloroisoquinoline-4-carboxylate
CID 71748466

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropanoate (CID 171864822) is methyl 3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1cnc(Cl)c2ccccc12.
What is the InChIKey of methyl 3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropanoate?
The InChIKey is BLERYVZBAMOPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-19-13(18)11(17)10(16)9-6-15-12(14)8-5-3-2-4-7(8)9/h2-6,10-11,16-17H,1H3.
What are the key properties of methyl 3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropanoate?
methyl 3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropanoate has a molecular weight of 281.69 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171864822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).