1-(1H-benzimidazol-4-yl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one

C16H15N3O — CID 71812113

IUPAC1-(1H-benzimidazol-4-yl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one
SMILESCc1[nH]c(-c2cccc3[nH]cnc23)c2c1C(=O)CCC2
InChIInChI=1S/C16H15N3O/c1-9-14-10(4-3-7-13(14)20)15(19-9)11-5-2-6-12-16(11)18-8-17-12/h2,5-6,8,19H,3-4,7H2,1H3,(H,17,18)
InChIKeyJZCJXICMFMLUJZ-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.39
Rot. Bonds1

About 1-(1H-benzimidazol-4-yl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one

1-(1H-benzimidazol-4-yl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one (PubChem CID 71812113) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 1-(1H-benzimidazol-4-yl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one.

Molecular Properties

Compound Name1-(1H-benzimidazol-4-yl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one
PubChem CID71812113
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name1-(1H-benzimidazol-4-yl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one
SMILESCc1[nH]c(-c2cccc3[nH]cnc23)c2c1C(=O)CCC2
InChIInChI=1S/C16H15N3O/c1-9-14-10(4-3-7-13(14)20)15(19-9)11-5-2-6-12-16(11)18-8-17-12/h2,5-6,8,19H,3-4,7H2,1H3,(H,17,18)
InChIKeyJZCJXICMFMLUJZ-UHFFFAOYSA-N
XLogP3.39
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-4-yl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one?
The IUPAC name of 1-(1H-benzimidazol-4-yl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one (CID 71812113) is 1-(1H-benzimidazol-4-yl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one.
What is the SMILES notation for 1-(1H-benzimidazol-4-yl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one?
The canonical SMILES for 1-(1H-benzimidazol-4-yl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one is Cc1[nH]c(-c2cccc3[nH]cnc23)c2c1C(=O)CCC2.
What is the InChIKey of 1-(1H-benzimidazol-4-yl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one?
The InChIKey is JZCJXICMFMLUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c1-9-14-10(4-3-7-13(14)20)15(19-9)11-5-2-6-12-16(11)18-8-17-12/h2,5-6,8,19H,3-4,7H2,1H3,(H,17,18).
What are the key properties of 1-(1H-benzimidazol-4-yl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one?
1-(1H-benzimidazol-4-yl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one has a molecular weight of 265.32 g/mol, XLogP of 3.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-4-yl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one is sourced from PubChem (CID 71812113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).