methyl 1-amino-4-chloroisoquinoline-6-carboxylate

C11H9ClN2O2 — CID 118660585

IUPACmethyl 1-amino-4-chloroisoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N)ncc(Cl)c2c1
InChIInChI=1S/C11H9ClN2O2/c1-16-11(15)6-2-3-7-8(4-6)9(12)5-14-10(7)13/h2-5H,1H3,(H2,13,14)
InChIKeyYKWYIQKIZRQVHU-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.26
Rot. Bonds1

About methyl 1-amino-4-chloroisoquinoline-6-carboxylate

methyl 1-amino-4-chloroisoquinoline-6-carboxylate (PubChem CID 118660585) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is methyl 1-amino-4-chloroisoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-4-chloroisoquinoline-6-carboxylate
PubChem CID118660585
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Namemethyl 1-amino-4-chloroisoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N)ncc(Cl)c2c1
InChIInChI=1S/C11H9ClN2O2/c1-16-11(15)6-2-3-7-8(4-6)9(12)5-14-10(7)13/h2-5H,1H3,(H2,13,14)
InChIKeyYKWYIQKIZRQVHU-UHFFFAOYSA-N
XLogP2.26
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-4-chloroisoquinoline-6-carboxylate?
The IUPAC name of methyl 1-amino-4-chloroisoquinoline-6-carboxylate (CID 118660585) is methyl 1-amino-4-chloroisoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-amino-4-chloroisoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-amino-4-chloroisoquinoline-6-carboxylate is COC(=O)c1ccc2c(N)ncc(Cl)c2c1.
What is the InChIKey of methyl 1-amino-4-chloroisoquinoline-6-carboxylate?
The InChIKey is YKWYIQKIZRQVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c1-16-11(15)6-2-3-7-8(4-6)9(12)5-14-10(7)13/h2-5H,1H3,(H2,13,14).
What are the key properties of methyl 1-amino-4-chloroisoquinoline-6-carboxylate?
methyl 1-amino-4-chloroisoquinoline-6-carboxylate has a molecular weight of 236.66 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-4-chloroisoquinoline-6-carboxylate is sourced from PubChem (CID 118660585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).