isoquinoline-3-carboximidamide

C10H9N3 — CID 5069411

IUPACisoquinoline-3-carboximidamide
SMILES[H]/N=C(\N)c1cc2ccccc2cn1
InChIInChI=1S/C10H9N3/c11-10(12)9-5-7-3-1-2-4-8(7)6-13-9/h1-6H,(H3,11,12)
InChIKeyCOZAVZGBNOTONS-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.52
Rot. Bonds1

About isoquinoline-3-carboximidamide

isoquinoline-3-carboximidamide (PubChem CID 5069411) has the molecular formula C10H9N3 and a molecular weight of 171.20 g/mol. Its IUPAC name is isoquinoline-3-carboximidamide.

Molecular Properties

Compound Nameisoquinoline-3-carboximidamide
PubChem CID5069411
Molecular FormulaC10H9N3
Molecular Weight171.20 g/mol
Exact Mass171.08
IUPAC Nameisoquinoline-3-carboximidamide
SMILES[H]/N=C(\N)c1cc2ccccc2cn1
InChIInChI=1S/C10H9N3/c11-10(12)9-5-7-3-1-2-4-8(7)6-13-9/h1-6H,(H3,11,12)
InChIKeyCOZAVZGBNOTONS-UHFFFAOYSA-N
XLogP1.52
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isoquinoline-3-carboximidamide?
The IUPAC name of isoquinoline-3-carboximidamide (CID 5069411) is isoquinoline-3-carboximidamide.
What is the SMILES notation for isoquinoline-3-carboximidamide?
The canonical SMILES for isoquinoline-3-carboximidamide is [H]/N=C(\N)c1cc2ccccc2cn1.
What is the InChIKey of isoquinoline-3-carboximidamide?
The InChIKey is COZAVZGBNOTONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3/c11-10(12)9-5-7-3-1-2-4-8(7)6-13-9/h1-6H,(H3,11,12).
What are the key properties of isoquinoline-3-carboximidamide?
isoquinoline-3-carboximidamide has a molecular weight of 171.20 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline-3-carboximidamide is sourced from PubChem (CID 5069411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).