(E)-3-(6-bromo-1H-benzimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)prop-2-en-1-one

C12H7BrN4O2 — CID 172638252

IUPAC(E)-3-(6-bromo-1H-benzimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1nc2ccc(Br)cc2[nH]1)c1nnco1
InChIInChI=1S/C12H7BrN4O2/c13-7-1-2-8-9(5-7)16-11(15-8)4-3-10(18)12-17-14-6-19-12/h1-6H,(H,15,16)/b4-3+
InChIKeyXSSLQAXPJYFXNX-ONEGZZNKSA-N
MW319.12 g/mol
LogP2.60
Rot. Bonds3

About (E)-3-(6-bromo-1H-benzimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)prop-2-en-1-one

(E)-3-(6-bromo-1H-benzimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)prop-2-en-1-one (PubChem CID 172638252) has the molecular formula C12H7BrN4O2 and a molecular weight of 319.12 g/mol. Its IUPAC name is (E)-3-(6-bromo-1H-benzimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(6-bromo-1H-benzimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)prop-2-en-1-one
PubChem CID172638252
Molecular FormulaC12H7BrN4O2
Molecular Weight319.12 g/mol
Exact Mass317.98
IUPAC Name(E)-3-(6-bromo-1H-benzimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1nc2ccc(Br)cc2[nH]1)c1nnco1
InChIInChI=1S/C12H7BrN4O2/c13-7-1-2-8-9(5-7)16-11(15-8)4-3-10(18)12-17-14-6-19-12/h1-6H,(H,15,16)/b4-3+
InChIKeyXSSLQAXPJYFXNX-ONEGZZNKSA-N
XLogP2.60
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.12
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-[(E)-2-(4-methylphenyl)ethenyl]-1H-benzimidazole
CID 15422407
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CID 91356602
6-bromo-2-[(Z)-2-chloroprop-1-enyl]-1H-benzimidazole
CID 59008040
6-bromo-2-[(Z)-2-chloroprop-1-enyl]-1H-benzimidazole;ethane
CID 91546288
3-(1H-benzimidazol-2-yl)prop-2-enoic acid
CID 4702151
6-bromo-2-[(Z)-2-chloro-2-phenylethenyl]-1H-benzimidazole
CID 87293067
5-(6-bromo-1H-benzimidazol-2-yl)pentanoic acid
CID 54920063
6-bromo-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1H-benzimidazole
CID 67165368
(6-bromo-1H-benzimidazol-2-yl)-morpholin-4-ylmethanone
CID 129160689
6-bromo-2-[bromo(difluoro)methyl]-1H-benzimidazole
CID 119085035
6-fluoro-3-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-2-enoyl]-4-(4-fluorophenyl)-1H-quinolin-2-one
CID 73212037
6-bromo-2-(chloromethyl)-1H-benzimidazole;dihydrochloride
CID 154729465

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-bromo-1H-benzimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(6-bromo-1H-benzimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)prop-2-en-1-one (CID 172638252) is (E)-3-(6-bromo-1H-benzimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(6-bromo-1H-benzimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(6-bromo-1H-benzimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)prop-2-en-1-one is O=C(/C=C/c1nc2ccc(Br)cc2[nH]1)c1nnco1.
What is the InChIKey of (E)-3-(6-bromo-1H-benzimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)prop-2-en-1-one?
The InChIKey is XSSLQAXPJYFXNX-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H7BrN4O2/c13-7-1-2-8-9(5-7)16-11(15-8)4-3-10(18)12-17-14-6-19-12/h1-6H,(H,15,16)/b4-3+.
What are the key properties of (E)-3-(6-bromo-1H-benzimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)prop-2-en-1-one?
(E)-3-(6-bromo-1H-benzimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)prop-2-en-1-one has a molecular weight of 319.12 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-bromo-1H-benzimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 172638252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).