6-chloro-2-(3-fluorophenyl)-5-(2-oxo-1,3-oxazolidin-3-yl)-1H-benzimidazole-4,7-dione

C16H9ClFN3O4 — CID 165129330

IUPAC6-chloro-2-(3-fluorophenyl)-5-(2-oxo-1,3-oxazolidin-3-yl)-1H-benzimidazole-4,7-dione
SMILESO=C1C(N2CCOC2=O)=C(Cl)C(=O)c2[nH]c(-c3cccc(F)c3)nc21
InChIInChI=1S/C16H9ClFN3O4/c17-9-12(21-4-5-25-16(21)24)14(23)11-10(13(9)22)19-15(20-11)7-2-1-3-8(18)6-7/h1-3,6H,4-5H2,(H,19,20)
InChIKeyWUIAPDKRVHHKJI-UHFFFAOYSA-N
MW361.72 g/mol
LogP2.50
Rot. Bonds2

About 6-chloro-2-(3-fluorophenyl)-5-(2-oxo-1,3-oxazolidin-3-yl)-1H-benzimidazole-4,7-dione

6-chloro-2-(3-fluorophenyl)-5-(2-oxo-1,3-oxazolidin-3-yl)-1H-benzimidazole-4,7-dione (PubChem CID 165129330) has the molecular formula C16H9ClFN3O4 and a molecular weight of 361.72 g/mol. Its IUPAC name is 6-chloro-2-(3-fluorophenyl)-5-(2-oxo-1,3-oxazolidin-3-yl)-1H-benzimidazole-4,7-dione.

Molecular Properties

Compound Name6-chloro-2-(3-fluorophenyl)-5-(2-oxo-1,3-oxazolidin-3-yl)-1H-benzimidazole-4,7-dione
PubChem CID165129330
Molecular FormulaC16H9ClFN3O4
Molecular Weight361.72 g/mol
Exact Mass361.03
IUPAC Name6-chloro-2-(3-fluorophenyl)-5-(2-oxo-1,3-oxazolidin-3-yl)-1H-benzimidazole-4,7-dione
SMILESO=C1C(N2CCOC2=O)=C(Cl)C(=O)c2[nH]c(-c3cccc(F)c3)nc21
InChIInChI=1S/C16H9ClFN3O4/c17-9-12(21-4-5-25-16(21)24)14(23)11-10(13(9)22)19-15(20-11)7-2-1-3-8(18)6-7/h1-3,6H,4-5H2,(H,19,20)
InChIKeyWUIAPDKRVHHKJI-UHFFFAOYSA-N
XLogP2.50
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.72
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3-fluorophenyl)-5-(2-oxo-1,3-oxazolidin-3-yl)-1H-benzimidazole-4,7-dione?
The IUPAC name of 6-chloro-2-(3-fluorophenyl)-5-(2-oxo-1,3-oxazolidin-3-yl)-1H-benzimidazole-4,7-dione (CID 165129330) is 6-chloro-2-(3-fluorophenyl)-5-(2-oxo-1,3-oxazolidin-3-yl)-1H-benzimidazole-4,7-dione.
What is the SMILES notation for 6-chloro-2-(3-fluorophenyl)-5-(2-oxo-1,3-oxazolidin-3-yl)-1H-benzimidazole-4,7-dione?
The canonical SMILES for 6-chloro-2-(3-fluorophenyl)-5-(2-oxo-1,3-oxazolidin-3-yl)-1H-benzimidazole-4,7-dione is O=C1C(N2CCOC2=O)=C(Cl)C(=O)c2[nH]c(-c3cccc(F)c3)nc21.
What is the InChIKey of 6-chloro-2-(3-fluorophenyl)-5-(2-oxo-1,3-oxazolidin-3-yl)-1H-benzimidazole-4,7-dione?
The InChIKey is WUIAPDKRVHHKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFN3O4/c17-9-12(21-4-5-25-16(21)24)14(23)11-10(13(9)22)19-15(20-11)7-2-1-3-8(18)6-7/h1-3,6H,4-5H2,(H,19,20).
What are the key properties of 6-chloro-2-(3-fluorophenyl)-5-(2-oxo-1,3-oxazolidin-3-yl)-1H-benzimidazole-4,7-dione?
6-chloro-2-(3-fluorophenyl)-5-(2-oxo-1,3-oxazolidin-3-yl)-1H-benzimidazole-4,7-dione has a molecular weight of 361.72 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3-fluorophenyl)-5-(2-oxo-1,3-oxazolidin-3-yl)-1H-benzimidazole-4,7-dione is sourced from PubChem (CID 165129330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).