4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide

C9H12N2O — CID 175882211

IUPAC4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide
SMILESNC(=O)c1[nH]cc2c1CCCC2
InChIInChI=1S/C9H12N2O/c10-9(12)8-7-4-2-1-3-6(7)5-11-8/h5,11H,1-4H2,(H2,10,12)
InChIKeyDIGDZHRAAXKGBY-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.99
Rot. Bonds1

About 4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide

4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide (PubChem CID 175882211) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide
PubChem CID175882211
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide
SMILESNC(=O)c1[nH]cc2c1CCCC2
InChIInChI=1S/C9H12N2O/c10-9(12)8-7-4-2-1-3-6(7)5-11-8/h5,11H,1-4H2,(H2,10,12)
InChIKeyDIGDZHRAAXKGBY-UHFFFAOYSA-N
XLogP0.99
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide?
The IUPAC name of 4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide (CID 175882211) is 4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide.
What is the SMILES notation for 4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide?
The canonical SMILES for 4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide is NC(=O)c1[nH]cc2c1CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide?
The InChIKey is DIGDZHRAAXKGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c10-9(12)8-7-4-2-1-3-6(7)5-11-8/h5,11H,1-4H2,(H2,10,12).
What are the key properties of 4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide?
4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide has a molecular weight of 164.21 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide is sourced from PubChem (CID 175882211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).