2-[(6-chloroisoquinolin-1-yl)amino]acetic acid

C11H9ClN2O2 — CID 82571044

IUPAC2-[(6-chloroisoquinolin-1-yl)amino]acetic acid
SMILESO=C(O)CNc1nccc2cc(Cl)ccc12
InChIInChI=1S/C11H9ClN2O2/c12-8-1-2-9-7(5-8)3-4-13-11(9)14-6-10(15)16/h1-5H,6H2,(H,13,14)(H,15,16)
InChIKeyMOZHLCMTOHWKPT-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.38
Rot. Bonds3

About 2-[(6-chloroisoquinolin-1-yl)amino]acetic acid

2-[(6-chloroisoquinolin-1-yl)amino]acetic acid (PubChem CID 82571044) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 2-[(6-chloroisoquinolin-1-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(6-chloroisoquinolin-1-yl)amino]acetic acid
PubChem CID82571044
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name2-[(6-chloroisoquinolin-1-yl)amino]acetic acid
SMILESO=C(O)CNc1nccc2cc(Cl)ccc12
InChIInChI=1S/C11H9ClN2O2/c12-8-1-2-9-7(5-8)3-4-13-11(9)14-6-10(15)16/h1-5H,6H2,(H,13,14)(H,15,16)
InChIKeyMOZHLCMTOHWKPT-UHFFFAOYSA-N
XLogP2.38
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-nitroisoquinolin-1-yl)amino]acetic acid
CID 82571164
2-[(7-aminoisoquinolin-1-yl)amino]acetic acid
CID 82570060
2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)acetic acid
CID 82571312
2-[(5-fluoroisoquinolin-1-yl)amino]acetic acid
CID 82570911
2-(carboxymethylamino)-6-chloroquinoline-3-carboxylic acid
CID 67358680
1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-6-carboxylic acid
CID 82571400
6-chloro-N-(2-chloropyrimidin-5-yl)isoquinolin-1-amine
CID 171404424
methyl 6-chloroisoquinoline-1-carboxylate
CID 82572070
2-[(5,6-dimethoxyisoquinolin-1-yl)amino]acetic acid
CID 82571193
2-[(5-methylisoquinolin-1-yl)amino]acetic acid
CID 82570882
(E)-3-(6-chloroisoquinolin-1-yl)prop-2-enoic acid
CID 82580124
1-(tert-butylamino)isoquinoline-6-carboxylic acid
CID 82571389

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloroisoquinolin-1-yl)amino]acetic acid?
The IUPAC name of 2-[(6-chloroisoquinolin-1-yl)amino]acetic acid (CID 82571044) is 2-[(6-chloroisoquinolin-1-yl)amino]acetic acid.
What is the SMILES notation for 2-[(6-chloroisoquinolin-1-yl)amino]acetic acid?
The canonical SMILES for 2-[(6-chloroisoquinolin-1-yl)amino]acetic acid is O=C(O)CNc1nccc2cc(Cl)ccc12.
What is the InChIKey of 2-[(6-chloroisoquinolin-1-yl)amino]acetic acid?
The InChIKey is MOZHLCMTOHWKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c12-8-1-2-9-7(5-8)3-4-13-11(9)14-6-10(15)16/h1-5H,6H2,(H,13,14)(H,15,16).
What are the key properties of 2-[(6-chloroisoquinolin-1-yl)amino]acetic acid?
2-[(6-chloroisoquinolin-1-yl)amino]acetic acid has a molecular weight of 236.66 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloroisoquinolin-1-yl)amino]acetic acid is sourced from PubChem (CID 82571044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).