2-[(5-chloroisoquinoline-1-carbonyl)amino]acetic acid

C12H9ClN2O3 — CID 82571599

IUPAC2-[(5-chloroisoquinoline-1-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1nccc2c(Cl)cccc12
InChIInChI=1S/C12H9ClN2O3/c13-9-3-1-2-8-7(9)4-5-14-11(8)12(18)15-6-10(16)17/h1-5H,6H2,(H,15,18)(H,16,17)
InChIKeyGXLMJFGAWROJMN-UHFFFAOYSA-N
MW264.67 g/mol
LogP1.70
Rot. Bonds3

About 2-[(5-chloroisoquinoline-1-carbonyl)amino]acetic acid

2-[(5-chloroisoquinoline-1-carbonyl)amino]acetic acid (PubChem CID 82571599) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is 2-[(5-chloroisoquinoline-1-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-chloroisoquinoline-1-carbonyl)amino]acetic acid
PubChem CID82571599
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Name2-[(5-chloroisoquinoline-1-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1nccc2c(Cl)cccc12
InChIInChI=1S/C12H9ClN2O3/c13-9-3-1-2-8-7(9)4-5-14-11(8)12(18)15-6-10(16)17/h1-5H,6H2,(H,15,18)(H,16,17)
InChIKeyGXLMJFGAWROJMN-UHFFFAOYSA-N
XLogP1.70
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-methoxyisoquinoline-1-carbonyl)amino]acetic acid
CID 82571596
2-[(7-fluoroisoquinoline-1-carbonyl)amino]acetic acid
CID 82571590
N-[(2-chlorophenyl)methyl]isoquinoline-1-carboxamide
CID 110851409
5-chloro-N'-hydroxyisoquinoline-1-carboximidamide
CID 137085301
2-[(5-amino-4-methylisoquinoline-1-carbonyl)amino]acetic acid
CID 82571995
2-[(6-methoxyisoquinoline-1-carbonyl)amino]acetic acid
CID 82571597
2-[(3-chloro-2-pyridinyl)carbamoylamino]acetic acid
CID 103094708
2-[(2,6-dichlorophenyl)carbamoylamino]acetic acid
CID 28508172
2-[(2,6-dichlorophenyl)methylcarbamoylamino]acetic acid
CID 28880664
2-[(5-methylisoquinolin-1-yl)amino]acetic acid
CID 82570882
2-[(5-fluoroisoquinolin-1-yl)amino]acetic acid
CID 82570911
5-amino-N-(furan-2-ylmethyl)isoquinoline-1-carboxamide
CID 82571771

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloroisoquinoline-1-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(5-chloroisoquinoline-1-carbonyl)amino]acetic acid (CID 82571599) is 2-[(5-chloroisoquinoline-1-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-chloroisoquinoline-1-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(5-chloroisoquinoline-1-carbonyl)amino]acetic acid is O=C(O)CNC(=O)c1nccc2c(Cl)cccc12.
What is the InChIKey of 2-[(5-chloroisoquinoline-1-carbonyl)amino]acetic acid?
The InChIKey is GXLMJFGAWROJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c13-9-3-1-2-8-7(9)4-5-14-11(8)12(18)15-6-10(16)17/h1-5H,6H2,(H,15,18)(H,16,17).
What are the key properties of 2-[(5-chloroisoquinoline-1-carbonyl)amino]acetic acid?
2-[(5-chloroisoquinoline-1-carbonyl)amino]acetic acid has a molecular weight of 264.67 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloroisoquinoline-1-carbonyl)amino]acetic acid is sourced from PubChem (CID 82571599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).