methyl 2-[(5-amino-7-chloroisoquinolin-1-yl)amino]acetate

C12H12ClN3O2 — CID 82570466

IUPACmethyl 2-[(5-amino-7-chloroisoquinolin-1-yl)amino]acetate
SMILESCOC(=O)CNc1nccc2c(N)cc(Cl)cc12
InChIInChI=1S/C12H12ClN3O2/c1-18-11(17)6-16-12-9-4-7(13)5-10(14)8(9)2-3-15-12/h2-5H,6,14H2,1H3,(H,15,16)
InChIKeyCEAJAPZGKDCPMS-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.06
Rot. Bonds3

About methyl 2-[(5-amino-7-chloroisoquinolin-1-yl)amino]acetate

methyl 2-[(5-amino-7-chloroisoquinolin-1-yl)amino]acetate (PubChem CID 82570466) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is methyl 2-[(5-amino-7-chloroisoquinolin-1-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-7-chloroisoquinolin-1-yl)amino]acetate
PubChem CID82570466
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Namemethyl 2-[(5-amino-7-chloroisoquinolin-1-yl)amino]acetate
SMILESCOC(=O)CNc1nccc2c(N)cc(Cl)cc12
InChIInChI=1S/C12H12ClN3O2/c1-18-11(17)6-16-12-9-4-7(13)5-10(14)8(9)2-3-15-12/h2-5H,6,14H2,1H3,(H,15,16)
InChIKeyCEAJAPZGKDCPMS-UHFFFAOYSA-N
XLogP2.06
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(7-methoxyisoquinolin-1-yl)amino]acetate
CID 106537314
1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-5-carboxylic acid
CID 82571116
1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-6-carboxylic acid
CID 82571400
2-[(5-amino-7-methylisoquinolin-1-yl)amino]ethanol
CID 82570326
methyl 2-(3,5-dichloroanilino)acetate
CID 28576225
4-[(5-amino-7-methylisoquinolin-1-yl)amino]butanoic acid
CID 82570362
methyl 2-[(5-aminopyrimidin-4-yl)amino]acetate
CID 79908313
N-[2-[(5-amino-7-fluoroisoquinolin-1-yl)amino]ethyl]acetamide
CID 82570423
ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]acetate
CID 106537658
methyl 2-[(7-chloro-3-phenylisoquinolin-1-yl)amino]acetate
CID 122222202
2-[(8-amino-5-methoxyisoquinolin-1-yl)amino]acetic acid
CID 82569965
2-[(6-chloroisoquinolin-1-yl)amino]acetic acid
CID 82571044

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-7-chloroisoquinolin-1-yl)amino]acetate?
The IUPAC name of methyl 2-[(5-amino-7-chloroisoquinolin-1-yl)amino]acetate (CID 82570466) is methyl 2-[(5-amino-7-chloroisoquinolin-1-yl)amino]acetate.
What is the SMILES notation for methyl 2-[(5-amino-7-chloroisoquinolin-1-yl)amino]acetate?
The canonical SMILES for methyl 2-[(5-amino-7-chloroisoquinolin-1-yl)amino]acetate is COC(=O)CNc1nccc2c(N)cc(Cl)cc12.
What is the InChIKey of methyl 2-[(5-amino-7-chloroisoquinolin-1-yl)amino]acetate?
The InChIKey is CEAJAPZGKDCPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-18-11(17)6-16-12-9-4-7(13)5-10(14)8(9)2-3-15-12/h2-5H,6,14H2,1H3,(H,15,16).
What are the key properties of methyl 2-[(5-amino-7-chloroisoquinolin-1-yl)amino]acetate?
methyl 2-[(5-amino-7-chloroisoquinolin-1-yl)amino]acetate has a molecular weight of 265.70 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-amino-7-chloroisoquinolin-1-yl)amino]acetate is sourced from PubChem (CID 82570466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).