N'-hydroxy-5,7-dimethylisoquinoline-1-carboximidamide

C12H13N3O — CID 137085329

IUPACN'-hydroxy-5,7-dimethylisoquinoline-1-carboximidamide
SMILESCc1cc(C)c2ccnc(C(N)=NO)c2c1
InChIInChI=1S/C12H13N3O/c1-7-5-8(2)9-3-4-14-11(10(9)6-7)12(13)15-16/h3-6,16H,1-2H3,(H2,13,15)
InChIKeyVHBURBGWVHDGBI-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.95
Rot. Bonds1

About N'-hydroxy-5,7-dimethylisoquinoline-1-carboximidamide

N'-hydroxy-5,7-dimethylisoquinoline-1-carboximidamide (PubChem CID 137085329) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is N'-hydroxy-5,7-dimethylisoquinoline-1-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-5,7-dimethylisoquinoline-1-carboximidamide
PubChem CID137085329
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC NameN'-hydroxy-5,7-dimethylisoquinoline-1-carboximidamide
SMILESCc1cc(C)c2ccnc(C(N)=NO)c2c1
InChIInChI=1S/C12H13N3O/c1-7-5-8(2)9-3-4-14-11(10(9)6-7)12(13)15-16/h3-6,16H,1-2H3,(H2,13,15)
InChIKeyVHBURBGWVHDGBI-UHFFFAOYSA-N
XLogP1.95
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N'-hydroxyisoquinoline-1-carboximidamide
CID 137085301
5,6-dichloro-N'-hydroxyisoquinoline-1-carboximidamide
CID 137085334
2-N',3-N'-dihydroxypyrazine-2,3-dicarboximidamide
CID 135525948
N'-hydroxy-7-propan-2-ylisoquinoline-1-carboximidamide
CID 178186310
3-chloro-N'-hydroxypyrazine-2-carboximidamide
CID 135742050
5-amino-N,7-dimethylisoquinoline-1-carboxamide
CID 82571826
N'-hydroxy-5,6,7,8-tetrahydroisoquinoline-1-carboximidamide
CID 165442259
3-chloro-N'-hydroxy-2-(N,2,4-trimethylanilino)pyridine-4-carboximidamide
CID 136739427
5-bromo-7-methylisoquinoline-1-carboxylic acid
CID 82572033
7-chloro-5-methylisoquinoline-1-carboxylic acid
CID 125426657
2-(4-chloro-2,6-dimethylphenoxy)-N'-hydroxypyrimidine-4-carboximidamide
CID 136907157
3-(2-fluoro-3-methylphenoxy)-N'-hydroxypyridine-2-carboximidamide
CID 136745399

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5,7-dimethylisoquinoline-1-carboximidamide?
The IUPAC name of N'-hydroxy-5,7-dimethylisoquinoline-1-carboximidamide (CID 137085329) is N'-hydroxy-5,7-dimethylisoquinoline-1-carboximidamide.
What is the SMILES notation for N'-hydroxy-5,7-dimethylisoquinoline-1-carboximidamide?
The canonical SMILES for N'-hydroxy-5,7-dimethylisoquinoline-1-carboximidamide is Cc1cc(C)c2ccnc(C(N)=NO)c2c1.
What is the InChIKey of N'-hydroxy-5,7-dimethylisoquinoline-1-carboximidamide?
The InChIKey is VHBURBGWVHDGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-7-5-8(2)9-3-4-14-11(10(9)6-7)12(13)15-16/h3-6,16H,1-2H3,(H2,13,15).
What are the key properties of N'-hydroxy-5,7-dimethylisoquinoline-1-carboximidamide?
N'-hydroxy-5,7-dimethylisoquinoline-1-carboximidamide has a molecular weight of 215.26 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5,7-dimethylisoquinoline-1-carboximidamide is sourced from PubChem (CID 137085329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).