5-[(2-bromo-3-methylphenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one

C15H13BrN2O2 — CID 107983320

IUPAC5-[(2-bromo-3-methylphenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1cccc(C(O)c2ccc3[nH]c(=O)[nH]c3c2)c1Br
InChIInChI=1S/C15H13BrN2O2/c1-8-3-2-4-10(13(8)16)14(19)9-5-6-11-12(7-9)18-15(20)17-11/h2-7,14,19H,1H3,(H2,17,18,20)
InChIKeySBCGQKNBZFJBCD-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.01
Rot. Bonds2

About 5-[(2-bromo-3-methylphenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one

5-[(2-bromo-3-methylphenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 107983320) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 5-[(2-bromo-3-methylphenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(2-bromo-3-methylphenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID107983320
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name5-[(2-bromo-3-methylphenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1cccc(C(O)c2ccc3[nH]c(=O)[nH]c3c2)c1Br
InChIInChI=1S/C15H13BrN2O2/c1-8-3-2-4-10(13(8)16)14(19)9-5-6-11-12(7-9)18-15(20)17-11/h2-7,14,19H,1H3,(H2,17,18,20)
InChIKeySBCGQKNBZFJBCD-UHFFFAOYSA-N
XLogP3.01
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-3-methylphenyl)-(3-fluoro-4-methylphenyl)methanol
CID 114024297
5-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one
CID 61086954
(3-bromo-4-fluorophenyl)-(2-bromo-3-methylphenyl)methanol
CID 114023972
(2-bromo-3-methylphenyl)-phenylmethanol
CID 107983305
5-(2-bromo-3-methylbenzoyl)-1,3-dihydrobenzimidazol-2-one
CID 107981626
(2-bromo-3-methylphenyl)-(2,3-dihydro-1H-inden-5-yl)methanol
CID 107983332
5-[(2-fluoro-3-methylphenyl)-(methylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 81479731
(2-bromo-3-methylphenyl)-(3-propan-2-yloxyphenyl)methanol
CID 107985793
5-[hydroxy-(4-iodophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61088445
(2-bromo-3-methylphenyl)-(3-fluoro-5-methylphenyl)methanol
CID 107985786
6-[hydroxy-(4-methylthiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 79808428
5-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one
CID 103404288

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-3-methylphenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(2-bromo-3-methylphenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one (CID 107983320) is 5-[(2-bromo-3-methylphenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(2-bromo-3-methylphenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(2-bromo-3-methylphenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one is Cc1cccc(C(O)c2ccc3[nH]c(=O)[nH]c3c2)c1Br.
What is the InChIKey of 5-[(2-bromo-3-methylphenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is SBCGQKNBZFJBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-8-3-2-4-10(13(8)16)14(19)9-5-6-11-12(7-9)18-15(20)17-11/h2-7,14,19H,1H3,(H2,17,18,20).
What are the key properties of 5-[(2-bromo-3-methylphenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one?
5-[(2-bromo-3-methylphenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 333.19 g/mol, XLogP of 3.01, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-3-methylphenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 107983320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).