methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate

C13H11ClN2O3 — CID 43343362

IUPACmethyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate
SMILESCOC(=O)CNC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C13H11ClN2O3/c1-19-11(17)7-15-13(18)10-6-8-4-2-3-5-9(8)12(14)16-10/h2-6H,7H2,1H3,(H,15,18)
InChIKeyONMWUDWWCCZGKG-UHFFFAOYSA-N
MW278.70 g/mol
LogP1.79
Rot. Bonds3

About methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate

methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate (PubChem CID 43343362) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.70 g/mol. Its IUPAC name is methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate
PubChem CID43343362
Molecular FormulaC13H11ClN2O3
Molecular Weight278.70 g/mol
Exact Mass278.05
IUPAC Namemethyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate
SMILESCOC(=O)CNC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C13H11ClN2O3/c1-19-11(17)7-15-13(18)10-6-8-4-2-3-5-9(8)12(14)16-10/h2-6H,7H2,1H3,(H,15,18)
InChIKeyONMWUDWWCCZGKG-UHFFFAOYSA-N
XLogP1.79
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide
CID 43567471
1-chloro-N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-3-carboxamide
CID 115282633
1-chloro-N-(1-methoxy-2-methylpropan-2-yl)isoquinoline-3-carboxamide
CID 115617043
1-chloro-N-(4-hydroxy-2-methylbutan-2-yl)isoquinoline-3-carboxamide
CID 115968973
1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide
CID 113276462
1-chloro-N-(2-ethoxypropyl)isoquinoline-3-carboxamide
CID 115649059
1-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]isoquinoline-3-carboxamide
CID 104630197
1-chloro-N-(2-cyclobutylethyl)isoquinoline-3-carboxamide
CID 115687065
1-chloro-N-[2-[ethyl(methyl)amino]ethyl]isoquinoline-3-carboxamide
CID 62641651
methyl 5-[[(1-chloroisoquinoline-3-carbonyl)amino]methyl]-2-methoxybenzoate
CID 55666490
1-chloro-N-[(1-methylpyrrol-2-yl)methyl]isoquinoline-3-carboxamide
CID 103714433
1-chloro-N-(1-hydroxy-2-methylbutan-2-yl)isoquinoline-3-carboxamide
CID 64551993

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate?
The IUPAC name of methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate (CID 43343362) is methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate.
What is the SMILES notation for methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate?
The canonical SMILES for methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate is COC(=O)CNC(=O)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate?
The InChIKey is ONMWUDWWCCZGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-19-11(17)7-15-13(18)10-6-8-4-2-3-5-9(8)12(14)16-10/h2-6H,7H2,1H3,(H,15,18).
What are the key properties of methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate?
methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate has a molecular weight of 278.70 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate is sourced from PubChem (CID 43343362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).