5-[(2-bromophenyl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one

C16H15BrN2O2 — CID 62300091

IUPAC5-[(2-bromophenyl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(O)c3ccccc3Br)ccc21
InChIInChI=1S/C16H15BrN2O2/c1-18-13-8-7-10(9-14(13)19(2)16(18)21)15(20)11-5-3-4-6-12(11)17/h3-9,15,20H,1-2H3
InChIKeyMSAQMTKUBCJGLH-UHFFFAOYSA-N
MW347.21 g/mol
LogP2.72
Rot. Bonds2

About 5-[(2-bromophenyl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one

5-[(2-bromophenyl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 62300091) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 5-[(2-bromophenyl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(2-bromophenyl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID62300091
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name5-[(2-bromophenyl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(O)c3ccccc3Br)ccc21
InChIInChI=1S/C16H15BrN2O2/c1-18-13-8-7-10(9-14(13)19(2)16(18)21)15(20)11-5-3-4-6-12(11)17/h3-9,15,20H,1-2H3
InChIKeyMSAQMTKUBCJGLH-UHFFFAOYSA-N
XLogP2.72
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenyl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[(2-bromophenyl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one (CID 62300091) is 5-[(2-bromophenyl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[(2-bromophenyl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[(2-bromophenyl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(O)c3ccccc3Br)ccc21.
What is the InChIKey of 5-[(2-bromophenyl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is MSAQMTKUBCJGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-18-13-8-7-10(9-14(13)19(2)16(18)21)15(20)11-5-3-4-6-12(11)17/h3-9,15,20H,1-2H3.
What are the key properties of 5-[(2-bromophenyl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one?
5-[(2-bromophenyl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 347.21 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenyl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 62300091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).