7-bromo-3-(3-hydroxypiperidin-4-yl)-1H-benzimidazol-2-one

C12H14BrN3O2 — CID 155679477

IUPAC7-bromo-3-(3-hydroxypiperidin-4-yl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2c(Br)cccc2n1C1CCNCC1O
InChIInChI=1S/C12H14BrN3O2/c13-7-2-1-3-9-11(7)15-12(18)16(9)8-4-5-14-6-10(8)17/h1-3,8,10,14,17H,4-6H2,(H,15,18)
InChIKeyYYNGLVMIXXZPCY-UHFFFAOYSA-N
MW312.17 g/mol
LogP0.99
Rot. Bonds1

About 7-bromo-3-(3-hydroxypiperidin-4-yl)-1H-benzimidazol-2-one

7-bromo-3-(3-hydroxypiperidin-4-yl)-1H-benzimidazol-2-one (PubChem CID 155679477) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 7-bromo-3-(3-hydroxypiperidin-4-yl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name7-bromo-3-(3-hydroxypiperidin-4-yl)-1H-benzimidazol-2-one
PubChem CID155679477
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name7-bromo-3-(3-hydroxypiperidin-4-yl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2c(Br)cccc2n1C1CCNCC1O
InChIInChI=1S/C12H14BrN3O2/c13-7-2-1-3-9-11(7)15-12(18)16(9)8-4-5-14-6-10(8)17/h1-3,8,10,14,17H,4-6H2,(H,15,18)
InChIKeyYYNGLVMIXXZPCY-UHFFFAOYSA-N
XLogP0.99
TPSA70.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(3-hydroxypiperidin-4-yl)-1H-benzimidazol-2-one?
The IUPAC name of 7-bromo-3-(3-hydroxypiperidin-4-yl)-1H-benzimidazol-2-one (CID 155679477) is 7-bromo-3-(3-hydroxypiperidin-4-yl)-1H-benzimidazol-2-one.
What is the SMILES notation for 7-bromo-3-(3-hydroxypiperidin-4-yl)-1H-benzimidazol-2-one?
The canonical SMILES for 7-bromo-3-(3-hydroxypiperidin-4-yl)-1H-benzimidazol-2-one is O=c1[nH]c2c(Br)cccc2n1C1CCNCC1O.
What is the InChIKey of 7-bromo-3-(3-hydroxypiperidin-4-yl)-1H-benzimidazol-2-one?
The InChIKey is YYNGLVMIXXZPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c13-7-2-1-3-9-11(7)15-12(18)16(9)8-4-5-14-6-10(8)17/h1-3,8,10,14,17H,4-6H2,(H,15,18).
What are the key properties of 7-bromo-3-(3-hydroxypiperidin-4-yl)-1H-benzimidazol-2-one?
7-bromo-3-(3-hydroxypiperidin-4-yl)-1H-benzimidazol-2-one has a molecular weight of 312.17 g/mol, XLogP of 0.99, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(3-hydroxypiperidin-4-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 155679477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).