1-methyl-3-[(3S)-pyrrolidin-3-yl]benzimidazol-2-one

C12H15N3O — CID 162422973

IUPAC1-methyl-3-[(3S)-pyrrolidin-3-yl]benzimidazol-2-one
SMILESCn1c(=O)n([C@H]2CCNC2)c2ccccc21
InChIInChI=1S/C12H15N3O/c1-14-10-4-2-3-5-11(10)15(12(14)16)9-6-7-13-8-9/h2-5,9,13H,6-8H2,1H3/t9-/m0/s1
InChIKeySVJJKAJSVSLBNC-VIFPVBQESA-N
MW217.27 g/mol
LogP0.87
Rot. Bonds1

About 1-methyl-3-[(3S)-pyrrolidin-3-yl]benzimidazol-2-one

1-methyl-3-[(3S)-pyrrolidin-3-yl]benzimidazol-2-one (PubChem CID 162422973) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-methyl-3-[(3S)-pyrrolidin-3-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1-methyl-3-[(3S)-pyrrolidin-3-yl]benzimidazol-2-one
PubChem CID162422973
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1-methyl-3-[(3S)-pyrrolidin-3-yl]benzimidazol-2-one
SMILESCn1c(=O)n([C@H]2CCNC2)c2ccccc21
InChIInChI=1S/C12H15N3O/c1-14-10-4-2-3-5-11(10)15(12(14)16)9-6-7-13-8-9/h2-5,9,13H,6-8H2,1H3/t9-/m0/s1
InChIKeySVJJKAJSVSLBNC-VIFPVBQESA-N
XLogP0.87
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3S)-pyrrolidin-3-yl]benzimidazol-2-one?
The IUPAC name of 1-methyl-3-[(3S)-pyrrolidin-3-yl]benzimidazol-2-one (CID 162422973) is 1-methyl-3-[(3S)-pyrrolidin-3-yl]benzimidazol-2-one.
What is the SMILES notation for 1-methyl-3-[(3S)-pyrrolidin-3-yl]benzimidazol-2-one?
The canonical SMILES for 1-methyl-3-[(3S)-pyrrolidin-3-yl]benzimidazol-2-one is Cn1c(=O)n([C@H]2CCNC2)c2ccccc21.
What is the InChIKey of 1-methyl-3-[(3S)-pyrrolidin-3-yl]benzimidazol-2-one?
The InChIKey is SVJJKAJSVSLBNC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N3O/c1-14-10-4-2-3-5-11(10)15(12(14)16)9-6-7-13-8-9/h2-5,9,13H,6-8H2,1H3/t9-/m0/s1.
What are the key properties of 1-methyl-3-[(3S)-pyrrolidin-3-yl]benzimidazol-2-one?
1-methyl-3-[(3S)-pyrrolidin-3-yl]benzimidazol-2-one has a molecular weight of 217.27 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3S)-pyrrolidin-3-yl]benzimidazol-2-one is sourced from PubChem (CID 162422973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).