4,5,6,7-tetrachloro-1,3-bis(2-hydroxyethyl)benzimidazol-2-one

C11H10Cl4N2O3 — CID 21320532

IUPAC4,5,6,7-tetrachloro-1,3-bis(2-hydroxyethyl)benzimidazol-2-one
SMILESO=c1n(CCO)c2c(Cl)c(Cl)c(Cl)c(Cl)c2n1CCO
InChIInChI=1S/C11H10Cl4N2O3/c12-5-6(13)8(15)10-9(7(5)14)16(1-3-18)11(20)17(10)2-4-19/h18-19H,1-4H2
InChIKeyJOMCLWBPUJDERM-UHFFFAOYSA-N
MW360.02 g/mol
LogP2.40
Rot. Bonds4

About 4,5,6,7-tetrachloro-1,3-bis(2-hydroxyethyl)benzimidazol-2-one

4,5,6,7-tetrachloro-1,3-bis(2-hydroxyethyl)benzimidazol-2-one (PubChem CID 21320532) has the molecular formula C11H10Cl4N2O3 and a molecular weight of 360.02 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-1,3-bis(2-hydroxyethyl)benzimidazol-2-one.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-1,3-bis(2-hydroxyethyl)benzimidazol-2-one
PubChem CID21320532
Molecular FormulaC11H10Cl4N2O3
Molecular Weight360.02 g/mol
Exact Mass357.94
IUPAC Name4,5,6,7-tetrachloro-1,3-bis(2-hydroxyethyl)benzimidazol-2-one
SMILESO=c1n(CCO)c2c(Cl)c(Cl)c(Cl)c(Cl)c2n1CCO
InChIInChI=1S/C11H10Cl4N2O3/c12-5-6(13)8(15)10-9(7(5)14)16(1-3-18)11(20)17(10)2-4-19/h18-19H,1-4H2
InChIKeyJOMCLWBPUJDERM-UHFFFAOYSA-N
XLogP2.40
TPSA67.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.02
LogP ≤ 52.40
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-tetrachloro-1,3-bis(2-hydroxyethyl)benzimidazol-2-one?
The IUPAC name of 4,5,6,7-tetrachloro-1,3-bis(2-hydroxyethyl)benzimidazol-2-one (CID 21320532) is 4,5,6,7-tetrachloro-1,3-bis(2-hydroxyethyl)benzimidazol-2-one.
What is the SMILES notation for 4,5,6,7-tetrachloro-1,3-bis(2-hydroxyethyl)benzimidazol-2-one?
The canonical SMILES for 4,5,6,7-tetrachloro-1,3-bis(2-hydroxyethyl)benzimidazol-2-one is O=c1n(CCO)c2c(Cl)c(Cl)c(Cl)c(Cl)c2n1CCO.
What is the InChIKey of 4,5,6,7-tetrachloro-1,3-bis(2-hydroxyethyl)benzimidazol-2-one?
The InChIKey is JOMCLWBPUJDERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl4N2O3/c12-5-6(13)8(15)10-9(7(5)14)16(1-3-18)11(20)17(10)2-4-19/h18-19H,1-4H2.
What are the key properties of 4,5,6,7-tetrachloro-1,3-bis(2-hydroxyethyl)benzimidazol-2-one?
4,5,6,7-tetrachloro-1,3-bis(2-hydroxyethyl)benzimidazol-2-one has a molecular weight of 360.02 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-1,3-bis(2-hydroxyethyl)benzimidazol-2-one is sourced from PubChem (CID 21320532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).