1,3,3a,4-tetrahydroisoindole-2-carboxamide

C9H12N2O — CID 153489139

IUPAC1,3,3a,4-tetrahydroisoindole-2-carboxamide
SMILESNC(=O)N1CC2=CC=CCC2C1
InChIInChI=1S/C9H12N2O/c10-9(12)11-5-7-3-1-2-4-8(7)6-11/h1-3,8H,4-6H2,(H2,10,12)
InChIKeyPXNYQNGFZIVKIK-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.88
Rot. Bonds

About 1,3,3a,4-tetrahydroisoindole-2-carboxamide

1,3,3a,4-tetrahydroisoindole-2-carboxamide (PubChem CID 153489139) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 1,3,3a,4-tetrahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name1,3,3a,4-tetrahydroisoindole-2-carboxamide
PubChem CID153489139
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name1,3,3a,4-tetrahydroisoindole-2-carboxamide
SMILESNC(=O)N1CC2=CC=CCC2C1
InChIInChI=1S/C9H12N2O/c10-9(12)11-5-7-3-1-2-4-8(7)6-11/h1-3,8H,4-6H2,(H2,10,12)
InChIKeyPXNYQNGFZIVKIK-UHFFFAOYSA-N
XLogP0.88
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4-tetrahydroisoindole-2-carboxamide?
The IUPAC name of 1,3,3a,4-tetrahydroisoindole-2-carboxamide (CID 153489139) is 1,3,3a,4-tetrahydroisoindole-2-carboxamide.
What is the SMILES notation for 1,3,3a,4-tetrahydroisoindole-2-carboxamide?
The canonical SMILES for 1,3,3a,4-tetrahydroisoindole-2-carboxamide is NC(=O)N1CC2=CC=CCC2C1.
What is the InChIKey of 1,3,3a,4-tetrahydroisoindole-2-carboxamide?
The InChIKey is PXNYQNGFZIVKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c10-9(12)11-5-7-3-1-2-4-8(7)6-11/h1-3,8H,4-6H2,(H2,10,12).
What are the key properties of 1,3,3a,4-tetrahydroisoindole-2-carboxamide?
1,3,3a,4-tetrahydroisoindole-2-carboxamide has a molecular weight of 164.21 g/mol, XLogP of 0.88, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4-tetrahydroisoindole-2-carboxamide is sourced from PubChem (CID 153489139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).