3-oxo-1,2-dihydroisoindole-5-carboximidamide

C9H9N3O — CID 83874351

IUPAC3-oxo-1,2-dihydroisoindole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C9H9N3O/c10-8(11)5-1-2-6-4-12-9(13)7(6)3-5/h1-3H,4H2,(H3,10,11)(H,12,13)
InChIKeyGHHLEWYDNPHYCT-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.21
Rot. Bonds1

About 3-oxo-1,2-dihydroisoindole-5-carboximidamide

3-oxo-1,2-dihydroisoindole-5-carboximidamide (PubChem CID 83874351) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-oxo-1,2-dihydroisoindole-5-carboximidamide.

Molecular Properties

Compound Name3-oxo-1,2-dihydroisoindole-5-carboximidamide
PubChem CID83874351
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name3-oxo-1,2-dihydroisoindole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C9H9N3O/c10-8(11)5-1-2-6-4-12-9(13)7(6)3-5/h1-3H,4H2,(H3,10,11)(H,12,13)
InChIKeyGHHLEWYDNPHYCT-UHFFFAOYSA-N
XLogP0.21
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.21
H-Bond Donors ≤ 53
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 3-oxo-1,2-dihydroisoindole-5-carboximidamide?
The IUPAC name of 3-oxo-1,2-dihydroisoindole-5-carboximidamide (CID 83874351) is 3-oxo-1,2-dihydroisoindole-5-carboximidamide.
What is the SMILES notation for 3-oxo-1,2-dihydroisoindole-5-carboximidamide?
The canonical SMILES for 3-oxo-1,2-dihydroisoindole-5-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)C(=O)NC2.
What is the InChIKey of 3-oxo-1,2-dihydroisoindole-5-carboximidamide?
The InChIKey is GHHLEWYDNPHYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c10-8(11)5-1-2-6-4-12-9(13)7(6)3-5/h1-3H,4H2,(H3,10,11)(H,12,13).
What are the key properties of 3-oxo-1,2-dihydroisoindole-5-carboximidamide?
3-oxo-1,2-dihydroisoindole-5-carboximidamide has a molecular weight of 175.19 g/mol, XLogP of 0.21, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1,2-dihydroisoindole-5-carboximidamide is sourced from PubChem (CID 83874351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).