1,3-dibromo-1,3-bis(7-chloro-3H-benzimidazol-5-yl)propan-2-one

C17H10Br2Cl2N4O — CID 22163882

IUPAC1,3-dibromo-1,3-bis(7-chloro-3H-benzimidazol-5-yl)propan-2-one
SMILESO=C(C(Br)c1cc(Cl)c2nc[nH]c2c1)C(Br)c1cc(Cl)c2nc[nH]c2c1
InChIInChI=1S/C17H10Br2Cl2N4O/c18-13(7-1-9(20)15-11(3-7)22-5-24-15)17(26)14(19)8-2-10(21)16-12(4-8)23-6-25-16/h1-6,13-14H,(H,22,24)(H,23,25)
InChIKeyZYWHRKGUQNTZGU-UHFFFAOYSA-N
MW517.01 g/mol
LogP5.89
Rot. Bonds4

About 1,3-dibromo-1,3-bis(7-chloro-3H-benzimidazol-5-yl)propan-2-one

1,3-dibromo-1,3-bis(7-chloro-3H-benzimidazol-5-yl)propan-2-one (PubChem CID 22163882) has the molecular formula C17H10Br2Cl2N4O and a molecular weight of 517.01 g/mol. Its IUPAC name is 1,3-dibromo-1,3-bis(7-chloro-3H-benzimidazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1,3-dibromo-1,3-bis(7-chloro-3H-benzimidazol-5-yl)propan-2-one
PubChem CID22163882
Molecular FormulaC17H10Br2Cl2N4O
Molecular Weight517.01 g/mol
Exact Mass513.86
IUPAC Name1,3-dibromo-1,3-bis(7-chloro-3H-benzimidazol-5-yl)propan-2-one
SMILESO=C(C(Br)c1cc(Cl)c2nc[nH]c2c1)C(Br)c1cc(Cl)c2nc[nH]c2c1
InChIInChI=1S/C17H10Br2Cl2N4O/c18-13(7-1-9(20)15-11(3-7)22-5-24-15)17(26)14(19)8-2-10(21)16-12(4-8)23-6-25-16/h1-6,13-14H,(H,22,24)(H,23,25)
InChIKeyZYWHRKGUQNTZGU-UHFFFAOYSA-N
XLogP5.89
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.01
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-1,3-bis(7-chloro-3H-benzimidazol-5-yl)propan-2-one?
The IUPAC name of 1,3-dibromo-1,3-bis(7-chloro-3H-benzimidazol-5-yl)propan-2-one (CID 22163882) is 1,3-dibromo-1,3-bis(7-chloro-3H-benzimidazol-5-yl)propan-2-one.
What is the SMILES notation for 1,3-dibromo-1,3-bis(7-chloro-3H-benzimidazol-5-yl)propan-2-one?
The canonical SMILES for 1,3-dibromo-1,3-bis(7-chloro-3H-benzimidazol-5-yl)propan-2-one is O=C(C(Br)c1cc(Cl)c2nc[nH]c2c1)C(Br)c1cc(Cl)c2nc[nH]c2c1.
What is the InChIKey of 1,3-dibromo-1,3-bis(7-chloro-3H-benzimidazol-5-yl)propan-2-one?
The InChIKey is ZYWHRKGUQNTZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Br2Cl2N4O/c18-13(7-1-9(20)15-11(3-7)22-5-24-15)17(26)14(19)8-2-10(21)16-12(4-8)23-6-25-16/h1-6,13-14H,(H,22,24)(H,23,25).
What are the key properties of 1,3-dibromo-1,3-bis(7-chloro-3H-benzimidazol-5-yl)propan-2-one?
1,3-dibromo-1,3-bis(7-chloro-3H-benzimidazol-5-yl)propan-2-one has a molecular weight of 517.01 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-1,3-bis(7-chloro-3H-benzimidazol-5-yl)propan-2-one is sourced from PubChem (CID 22163882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).