1,3-dihydroisoindole-2-carboximidamide

C9H11N3 — CID 62205751

IUPAC1,3-dihydroisoindole-2-carboximidamide
SMILES[H]/N=C(\N)N1Cc2ccccc2C1
InChIInChI=1S/C9H11N3/c10-9(11)12-5-7-3-1-2-4-8(7)6-12/h1-4H,5-6H2,(H3,10,11)
InChIKeyOWHAEVPMSNINKQ-UHFFFAOYSA-N
MW161.21 g/mol
LogP0.90
Rot. Bonds

About 1,3-dihydroisoindole-2-carboximidamide

1,3-dihydroisoindole-2-carboximidamide (PubChem CID 62205751) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 1,3-dihydroisoindole-2-carboximidamide.

Molecular Properties

Compound Name1,3-dihydroisoindole-2-carboximidamide
PubChem CID62205751
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name1,3-dihydroisoindole-2-carboximidamide
SMILES[H]/N=C(\N)N1Cc2ccccc2C1
InChIInChI=1S/C9H11N3/c10-9(11)12-5-7-3-1-2-4-8(7)6-12/h1-4H,5-6H2,(H3,10,11)
InChIKeyOWHAEVPMSNINKQ-UHFFFAOYSA-N
XLogP0.90
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 1,3-dihydroisoindole-2-carboximidamide?
The IUPAC name of 1,3-dihydroisoindole-2-carboximidamide (CID 62205751) is 1,3-dihydroisoindole-2-carboximidamide.
What is the SMILES notation for 1,3-dihydroisoindole-2-carboximidamide?
The canonical SMILES for 1,3-dihydroisoindole-2-carboximidamide is [H]/N=C(\N)N1Cc2ccccc2C1.
What is the InChIKey of 1,3-dihydroisoindole-2-carboximidamide?
The InChIKey is OWHAEVPMSNINKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c10-9(11)12-5-7-3-1-2-4-8(7)6-12/h1-4H,5-6H2,(H3,10,11).
What are the key properties of 1,3-dihydroisoindole-2-carboximidamide?
1,3-dihydroisoindole-2-carboximidamide has a molecular weight of 161.21 g/mol, XLogP of 0.90, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroisoindole-2-carboximidamide is sourced from PubChem (CID 62205751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).