1-(hydroxyamino)isoquinoline-4-carboxylic acid

C10H8N2O3 — CID 106767395

IUPAC1-(hydroxyamino)isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(NO)c2ccccc12
InChIInChI=1S/C10H8N2O3/c13-10(14)8-5-11-9(12-15)7-4-2-1-3-6(7)8/h1-5,15H,(H,11,12)(H,13,14)
InChIKeyDGBUVQAJOHKTTK-UHFFFAOYSA-N
MW204.19 g/mol
LogP1.73
Rot. Bonds2

About 1-(hydroxyamino)isoquinoline-4-carboxylic acid

1-(hydroxyamino)isoquinoline-4-carboxylic acid (PubChem CID 106767395) has the molecular formula C10H8N2O3 and a molecular weight of 204.19 g/mol. Its IUPAC name is 1-(hydroxyamino)isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(hydroxyamino)isoquinoline-4-carboxylic acid
PubChem CID106767395
Molecular FormulaC10H8N2O3
Molecular Weight204.19 g/mol
Exact Mass204.05
IUPAC Name1-(hydroxyamino)isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(NO)c2ccccc12
InChIInChI=1S/C10H8N2O3/c13-10(14)8-5-11-9(12-15)7-4-2-1-3-6(7)8/h1-5,15H,(H,11,12)(H,13,14)
InChIKeyDGBUVQAJOHKTTK-UHFFFAOYSA-N
XLogP1.73
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromoanilino)isoquinoline-4-carboxylic acid
CID 106766503
1-(cyclopropylmethylamino)isoquinoline-4-carboxylic acid
CID 106766488
1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]isoquinoline-4-carboxylic acid
CID 106766900
1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid
CID 106766559
1-(but-3-yn-2-ylamino)isoquinoline-4-carboxylic acid
CID 106767646
1-(2-carbamoyloxyethylamino)isoquinoline-4-carboxylic acid
CID 106767433
1-[(1-ethylcyclobutyl)amino]isoquinoline-4-carboxylic acid
CID 106767560
1-(1,3-thiazol-2-ylmethylamino)isoquinoline-4-carboxylic acid
CID 106766776
1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid
CID 106766513
1-[(5-methyl-1,3-oxazol-2-yl)methylamino]isoquinoline-4-carboxylic acid
CID 106373085
1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid
CID 106766971
1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid
CID 106161917

Frequently Asked Questions

What is the IUPAC name of 1-(hydroxyamino)isoquinoline-4-carboxylic acid?
The IUPAC name of 1-(hydroxyamino)isoquinoline-4-carboxylic acid (CID 106767395) is 1-(hydroxyamino)isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(hydroxyamino)isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(hydroxyamino)isoquinoline-4-carboxylic acid is O=C(O)c1cnc(NO)c2ccccc12.
What is the InChIKey of 1-(hydroxyamino)isoquinoline-4-carboxylic acid?
The InChIKey is DGBUVQAJOHKTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c13-10(14)8-5-11-9(12-15)7-4-2-1-3-6(7)8/h1-5,15H,(H,11,12)(H,13,14).
What are the key properties of 1-(hydroxyamino)isoquinoline-4-carboxylic acid?
1-(hydroxyamino)isoquinoline-4-carboxylic acid has a molecular weight of 204.19 g/mol, XLogP of 1.73, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxyamino)isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106767395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).