1,3-bis(3H-benzimidazol-5-yl)-1,3-dibromopropan-2-one

C17H12Br2N4O — CID 22163885

IUPAC1,3-bis(3H-benzimidazol-5-yl)-1,3-dibromopropan-2-one
SMILESO=C(C(Br)c1ccc2nc[nH]c2c1)C(Br)c1ccc2nc[nH]c2c1
InChIInChI=1S/C17H12Br2N4O/c18-15(9-1-3-11-13(5-9)22-7-20-11)17(24)16(19)10-2-4-12-14(6-10)23-8-21-12/h1-8,15-16H,(H,20,22)(H,21,23)
InChIKeyMIHCDCCHGGKGIC-UHFFFAOYSA-N
MW448.12 g/mol
LogP4.58
Rot. Bonds4

About 1,3-bis(3H-benzimidazol-5-yl)-1,3-dibromopropan-2-one

1,3-bis(3H-benzimidazol-5-yl)-1,3-dibromopropan-2-one (PubChem CID 22163885) has the molecular formula C17H12Br2N4O and a molecular weight of 448.12 g/mol. Its IUPAC name is 1,3-bis(3H-benzimidazol-5-yl)-1,3-dibromopropan-2-one.

Molecular Properties

Compound Name1,3-bis(3H-benzimidazol-5-yl)-1,3-dibromopropan-2-one
PubChem CID22163885
Molecular FormulaC17H12Br2N4O
Molecular Weight448.12 g/mol
Exact Mass445.94
IUPAC Name1,3-bis(3H-benzimidazol-5-yl)-1,3-dibromopropan-2-one
SMILESO=C(C(Br)c1ccc2nc[nH]c2c1)C(Br)c1ccc2nc[nH]c2c1
InChIInChI=1S/C17H12Br2N4O/c18-15(9-1-3-11-13(5-9)22-7-20-11)17(24)16(19)10-2-4-12-14(6-10)23-8-21-12/h1-8,15-16H,(H,20,22)(H,21,23)
InChIKeyMIHCDCCHGGKGIC-UHFFFAOYSA-N
XLogP4.58
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.12
LogP ≤ 54.58
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

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CID 22163882
2-(3H-benzimidazol-5-yl)-2-(diaminomethylideneamino)acetic acid
CID 174481598
2-amino-2-(3H-benzimidazol-5-yl)ethanol
CID 70374087
N-[amino(3H-benzimidazol-5-yl)methyl]hydroxylamine
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CID 96741805
3-(3H-benzimidazol-5-yl)-3-pyrimidin-2-ylpropanoic acid
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bis(3H-benzimidazol-5-yl)methanone
CID 71332789
6-(dimethoxymethyl)-1H-benzimidazole
CID 141171021
6-pentan-3-yl-1H-benzimidazole
CID 134401277
2-[amino(3H-benzimidazol-5-yl)methyl]-3-methylbutanoic acid
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CID 82500032

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3H-benzimidazol-5-yl)-1,3-dibromopropan-2-one?
The IUPAC name of 1,3-bis(3H-benzimidazol-5-yl)-1,3-dibromopropan-2-one (CID 22163885) is 1,3-bis(3H-benzimidazol-5-yl)-1,3-dibromopropan-2-one.
What is the SMILES notation for 1,3-bis(3H-benzimidazol-5-yl)-1,3-dibromopropan-2-one?
The canonical SMILES for 1,3-bis(3H-benzimidazol-5-yl)-1,3-dibromopropan-2-one is O=C(C(Br)c1ccc2nc[nH]c2c1)C(Br)c1ccc2nc[nH]c2c1.
What is the InChIKey of 1,3-bis(3H-benzimidazol-5-yl)-1,3-dibromopropan-2-one?
The InChIKey is MIHCDCCHGGKGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2N4O/c18-15(9-1-3-11-13(5-9)22-7-20-11)17(24)16(19)10-2-4-12-14(6-10)23-8-21-12/h1-8,15-16H,(H,20,22)(H,21,23).
What are the key properties of 1,3-bis(3H-benzimidazol-5-yl)-1,3-dibromopropan-2-one?
1,3-bis(3H-benzimidazol-5-yl)-1,3-dibromopropan-2-one has a molecular weight of 448.12 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3H-benzimidazol-5-yl)-1,3-dibromopropan-2-one is sourced from PubChem (CID 22163885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).