5-bromo-6-[(4-hydroxycyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one

C13H16BrN3O2 — CID 106594161

IUPAC5-bromo-6-[(4-hydroxycyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(NC3CCC(O)CC3)cc2[nH]1
InChIInChI=1S/C13H16BrN3O2/c14-9-5-11-12(17-13(19)16-11)6-10(9)15-7-1-3-8(18)4-2-7/h5-8,15,18H,1-4H2,(H2,16,17,19)
InChIKeyRYOUWMJSTQYSRQ-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.33
Rot. Bonds2

About 5-bromo-6-[(4-hydroxycyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one

5-bromo-6-[(4-hydroxycyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 106594161) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 5-bromo-6-[(4-hydroxycyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[(4-hydroxycyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one
PubChem CID106594161
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name5-bromo-6-[(4-hydroxycyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(NC3CCC(O)CC3)cc2[nH]1
InChIInChI=1S/C13H16BrN3O2/c14-9-5-11-12(17-13(19)16-11)6-10(9)15-7-1-3-8(18)4-2-7/h5-8,15,18H,1-4H2,(H2,16,17,19)
InChIKeyRYOUWMJSTQYSRQ-UHFFFAOYSA-N
XLogP2.33
TPSA80.91 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(4-hydroxycyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[(4-hydroxycyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one (CID 106594161) is 5-bromo-6-[(4-hydroxycyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[(4-hydroxycyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[(4-hydroxycyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cc(Br)c(NC3CCC(O)CC3)cc2[nH]1.
What is the InChIKey of 5-bromo-6-[(4-hydroxycyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is RYOUWMJSTQYSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c14-9-5-11-12(17-13(19)16-11)6-10(9)15-7-1-3-8(18)4-2-7/h5-8,15,18H,1-4H2,(H2,16,17,19).
What are the key properties of 5-bromo-6-[(4-hydroxycyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-[(4-hydroxycyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 326.19 g/mol, XLogP of 2.33, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(4-hydroxycyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 106594161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).