2-[(7-chloro-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid

C13H8ClN3O4 — CID 24780124

IUPAC2-[(7-chloro-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESN#Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Cl)cc12
InChIInChI=1S/C13H8ClN3O4/c14-6-1-2-7-8(3-6)9(4-15)17-11(12(7)20)13(21)16-5-10(18)19/h1-3,20H,5H2,(H,16,21)(H,18,19)
InChIKeySDHQACBELYIDMP-UHFFFAOYSA-N
MW305.68 g/mol
LogP1.28
Rot. Bonds3

About 2-[(7-chloro-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid

2-[(7-chloro-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid (PubChem CID 24780124) has the molecular formula C13H8ClN3O4 and a molecular weight of 305.68 g/mol. Its IUPAC name is 2-[(7-chloro-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(7-chloro-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
PubChem CID24780124
Molecular FormulaC13H8ClN3O4
Molecular Weight305.68 g/mol
Exact Mass305.02
IUPAC Name2-[(7-chloro-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESN#Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Cl)cc12
InChIInChI=1S/C13H8ClN3O4/c14-6-1-2-7-8(3-6)9(4-15)17-11(12(7)20)13(21)16-5-10(18)19/h1-3,20H,5H2,(H,16,21)(H,18,19)
InChIKeySDHQACBELYIDMP-UHFFFAOYSA-N
XLogP1.28
TPSA123.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.68
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(7-chloro-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid with MolForge

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Related Compounds

2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
CID 24780838
2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 24780414
2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid
CID 11165097
2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 174353370
2-[(1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 24765257
2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11177126
2-[[1-(4-chlorophenyl)sulfanyl-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[(4-hydroxy-1-phenylsulfanylisoquinoline-3-carbonyl)amino]acetic acid
CID 69176268
2-[(1-cyano-6-cyclohexyloxy-4-hydroxy-5-iodoisoquinoline-3-carbonyl)amino]acetic acid
CID 68847232
2-[(1-bromo-4-hydroxy-7-methylisoquinoline-3-carbonyl)amino]acetic acid
CID 86014537
2-[[2-(4-chlorophenyl)-5-hydroxy-8-methyl-1,7-naphthyridine-6-carbonyl]amino]acetic acid
CID 137317616
2-[[1-cyano-4-hydroxy-5-(4-methylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 46185175
2-[(4-cyano-7-hydroxy-2-phenyl-[1,3]thiazolo[5,4-c]pyridine-6-carbonyl)amino]acetic acid
CID 24757418

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(7-chloro-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid (CID 24780124) is 2-[(7-chloro-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(7-chloro-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(7-chloro-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid is N#Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Cl)cc12.
What is the InChIKey of 2-[(7-chloro-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid?
The InChIKey is SDHQACBELYIDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O4/c14-6-1-2-7-8(3-6)9(4-15)17-11(12(7)20)13(21)16-5-10(18)19/h1-3,20H,5H2,(H,16,21)(H,18,19).
What are the key properties of 2-[(7-chloro-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid?
2-[(7-chloro-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid has a molecular weight of 305.68 g/mol, XLogP of 1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 24780124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).