[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate

C18H12BrN3O3 — CID 137265746

IUPAC[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate
SMILESN#C/C(=C(\O)COC(=O)c1ccc(Br)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H12BrN3O3/c19-12-7-5-11(6-8-12)18(24)25-10-16(23)13(9-20)17-21-14-3-1-2-4-15(14)22-17/h1-8,23H,10H2,(H,21,22)/b16-13+
InChIKeyIFZNRJUUZQPLIO-DTQAZKPQSA-N
MW398.22 g/mol
LogP3.98
Rot. Bonds4

About [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate

[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate (PubChem CID 137265746) has the molecular formula C18H12BrN3O3 and a molecular weight of 398.22 g/mol. Its IUPAC name is [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate.

Molecular Properties

Compound Name[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate
PubChem CID137265746
Molecular FormulaC18H12BrN3O3
Molecular Weight398.22 g/mol
Exact Mass397.01
IUPAC Name[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate
SMILESN#C/C(=C(\O)COC(=O)c1ccc(Br)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H12BrN3O3/c19-12-7-5-11(6-8-12)18(24)25-10-16(23)13(9-20)17-21-14-3-1-2-4-15(14)22-17/h1-8,23H,10H2,(H,21,22)/b16-13+
InChIKeyIFZNRJUUZQPLIO-DTQAZKPQSA-N
XLogP3.98
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-chlorobenzoate
CID 137266451
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-hydroxybenzoate
CID 2365241
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-propoxybenzoate
CID 135845693
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 137295295
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4-dimethoxybenzoate
CID 4013226
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 135788617
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(trifluoromethyl)benzoate
CID 135719865
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate
CID 3948705
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate
CID 135466317
(Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
CID 135562919
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1-hydroxynaphthalene-2-carboxylate
CID 135419076

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate?
The IUPAC name of [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate (CID 137265746) is [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate.
What is the SMILES notation for [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate?
The canonical SMILES for [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate is N#C/C(=C(\O)COC(=O)c1ccc(Br)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate?
The InChIKey is IFZNRJUUZQPLIO-DTQAZKPQSA-N. The full InChI is InChI=1S/C18H12BrN3O3/c19-12-7-5-11(6-8-12)18(24)25-10-16(23)13(9-20)17-21-14-3-1-2-4-15(14)22-17/h1-8,23H,10H2,(H,21,22)/b16-13+.
What are the key properties of [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate?
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate has a molecular weight of 398.22 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate is sourced from PubChem (CID 137265746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).