4,5,6,7-tetrabromo-1,3-bis(hydroxymethyl)benzimidazol-2-one

C9H6Br4N2O3 — CID 5085906

IUPAC4,5,6,7-tetrabromo-1,3-bis(hydroxymethyl)benzimidazol-2-one
SMILESO=c1n(CO)c2c(Br)c(Br)c(Br)c(Br)c2n1CO
InChIInChI=1S/C9H6Br4N2O3/c10-3-4(11)6(13)8-7(5(3)12)14(1-16)9(18)15(8)2-17/h16-17H,1-2H2
InChIKeyRQUDSLCRJLIZIN-UHFFFAOYSA-N
MW509.77 g/mol
LogP2.75
Rot. Bonds2

About 4,5,6,7-tetrabromo-1,3-bis(hydroxymethyl)benzimidazol-2-one

4,5,6,7-tetrabromo-1,3-bis(hydroxymethyl)benzimidazol-2-one (PubChem CID 5085906) has the molecular formula C9H6Br4N2O3 and a molecular weight of 509.77 g/mol. Its IUPAC name is 4,5,6,7-tetrabromo-1,3-bis(hydroxymethyl)benzimidazol-2-one.

Molecular Properties

Compound Name4,5,6,7-tetrabromo-1,3-bis(hydroxymethyl)benzimidazol-2-one
PubChem CID5085906
Molecular FormulaC9H6Br4N2O3
Molecular Weight509.77 g/mol
Exact Mass505.71
IUPAC Name4,5,6,7-tetrabromo-1,3-bis(hydroxymethyl)benzimidazol-2-one
SMILESO=c1n(CO)c2c(Br)c(Br)c(Br)c(Br)c2n1CO
InChIInChI=1S/C9H6Br4N2O3/c10-3-4(11)6(13)8-7(5(3)12)14(1-16)9(18)15(8)2-17/h16-17H,1-2H2
InChIKeyRQUDSLCRJLIZIN-UHFFFAOYSA-N
XLogP2.75
TPSA67.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.77
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrabromo-1,3-bis(hydroxymethyl)benzimidazol-2-one?
The IUPAC name of 4,5,6,7-tetrabromo-1,3-bis(hydroxymethyl)benzimidazol-2-one (CID 5085906) is 4,5,6,7-tetrabromo-1,3-bis(hydroxymethyl)benzimidazol-2-one.
What is the SMILES notation for 4,5,6,7-tetrabromo-1,3-bis(hydroxymethyl)benzimidazol-2-one?
The canonical SMILES for 4,5,6,7-tetrabromo-1,3-bis(hydroxymethyl)benzimidazol-2-one is O=c1n(CO)c2c(Br)c(Br)c(Br)c(Br)c2n1CO.
What is the InChIKey of 4,5,6,7-tetrabromo-1,3-bis(hydroxymethyl)benzimidazol-2-one?
The InChIKey is RQUDSLCRJLIZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br4N2O3/c10-3-4(11)6(13)8-7(5(3)12)14(1-16)9(18)15(8)2-17/h16-17H,1-2H2.
What are the key properties of 4,5,6,7-tetrabromo-1,3-bis(hydroxymethyl)benzimidazol-2-one?
4,5,6,7-tetrabromo-1,3-bis(hydroxymethyl)benzimidazol-2-one has a molecular weight of 509.77 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrabromo-1,3-bis(hydroxymethyl)benzimidazol-2-one is sourced from PubChem (CID 5085906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).