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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Related Compounds

4-chloro-6-propan-2-yl-1H-benzimidazole
CID 137430140
1,3-bis(3H-benzimidazol-5-yl)-1,3-dibromopropan-2-one
CID 22163885
4-chloro-6-(2-methylpropyl)-1H-benzimidazole
CID 154656324
6-(7-chloro-3H-benzimidazol-5-yl)pyrimidine-4-carboxylic acid
CID 71285522
6-sulfanyl-1H-benzimidazole-4-carbonyl chloride
CID 131190477
3-(7-chloro-3H-benzimidazol-5-yl)-2-methylpropan-1-amine
CID 83891497
3-(7-chloro-3H-benzimidazol-5-yl)propan-1-amine
CID 83884805
6-chloro-1,5-dihydroimidazo[4,5-c]pyridin-4-one
CID 67212155
6-bromo-4-chloro-1H-imidazo[4,5-c]pyridine
CID 90456846
2-hydroxy-2-(7-methoxy-3H-benzimidazol-5-yl)acetic acid
CID 131543322
3-(6-chloro-1H-benzimidazol-4-yl)-3-oxopropanoic acid
CID 170887194
6-chloro-4-fluoro-1H-benzimidazol-5-amine
CID 75412438

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).