1,3,4,5-tetrahydroisoindole-2-carboximidamide

C9H13N3 — CID 145111194

IUPAC1,3,4,5-tetrahydroisoindole-2-carboximidamide
SMILES[H]/N=C(\N)N1CC2=C(CCC=C2)C1
InChIInChI=1S/C9H13N3/c10-9(11)12-5-7-3-1-2-4-8(7)6-12/h1,3H,2,4-6H2,(H3,10,11)
InChIKeyUBKRWDQQRVADRZ-UHFFFAOYSA-N
MW163.22 g/mol
LogP0.84
Rot. Bonds

About 1,3,4,5-tetrahydroisoindole-2-carboximidamide

1,3,4,5-tetrahydroisoindole-2-carboximidamide (PubChem CID 145111194) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 1,3,4,5-tetrahydroisoindole-2-carboximidamide.

Molecular Properties

Compound Name1,3,4,5-tetrahydroisoindole-2-carboximidamide
PubChem CID145111194
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name1,3,4,5-tetrahydroisoindole-2-carboximidamide
SMILES[H]/N=C(\N)N1CC2=C(CCC=C2)C1
InChIInChI=1S/C9H13N3/c10-9(11)12-5-7-3-1-2-4-8(7)6-12/h1,3H,2,4-6H2,(H3,10,11)
InChIKeyUBKRWDQQRVADRZ-UHFFFAOYSA-N
XLogP0.84
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.84
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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Related Compounds

(5-Methylidene-2,3,4,10-tetrahydroazecin-1-yl)methanimine
CID 123735616
3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboximidamide
CID 141015153
3,4-dihydro-2H-cyclopenta[b]pyrrole-1-carboximidamide
CID 145028307
4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 145110941
2,3,4,5-tetrahydro-1H-isoindole-1,3-diamine
CID 163483936
2,3,3a,7a-Tetrahydroindole-1-carboximidamide
CID 173249089
2,3,4,5-tetrahydro-1H-isoindol-1-amine
CID 18687457
[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]methanimine
CID 145111050

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5-tetrahydroisoindole-2-carboximidamide?
The IUPAC name of 1,3,4,5-tetrahydroisoindole-2-carboximidamide (CID 145111194) is 1,3,4,5-tetrahydroisoindole-2-carboximidamide.
What is the SMILES notation for 1,3,4,5-tetrahydroisoindole-2-carboximidamide?
The canonical SMILES for 1,3,4,5-tetrahydroisoindole-2-carboximidamide is [H]/N=C(\N)N1CC2=C(CCC=C2)C1.
What is the InChIKey of 1,3,4,5-tetrahydroisoindole-2-carboximidamide?
The InChIKey is UBKRWDQQRVADRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c10-9(11)12-5-7-3-1-2-4-8(7)6-12/h1,3H,2,4-6H2,(H3,10,11).
What are the key properties of 1,3,4,5-tetrahydroisoindole-2-carboximidamide?
1,3,4,5-tetrahydroisoindole-2-carboximidamide has a molecular weight of 163.22 g/mol, XLogP of 0.84, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5-tetrahydroisoindole-2-carboximidamide is sourced from PubChem (CID 145111194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).