(2R)-2-(1H-benzimidazol-2-yl)-3-(7-bromo-5-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile

C19H12BrN3O2 — CID 97353052

IUPAC(2R)-2-(1H-benzimidazol-2-yl)-3-(7-bromo-5-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile
SMILESCc1cc(Br)c2oc(C(=O)[C@H](C#N)c3nc4ccccc4[nH]3)cc2c1
InChIInChI=1S/C19H12BrN3O2/c1-10-6-11-8-16(25-18(11)13(20)7-10)17(24)12(9-21)19-22-14-4-2-3-5-15(14)23-19/h2-8,12H,1H3,(H,22,23)/t12-/m0/s1
InChIKeyHXUIOZPQCIBSQO-LBPRGKRZSA-N
MW394.23 g/mol
LogP4.87
Rot. Bonds3

About (2R)-2-(1H-benzimidazol-2-yl)-3-(7-bromo-5-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile

(2R)-2-(1H-benzimidazol-2-yl)-3-(7-bromo-5-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile (PubChem CID 97353052) has the molecular formula C19H12BrN3O2 and a molecular weight of 394.23 g/mol. Its IUPAC name is (2R)-2-(1H-benzimidazol-2-yl)-3-(7-bromo-5-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-(1H-benzimidazol-2-yl)-3-(7-bromo-5-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile
PubChem CID97353052
Molecular FormulaC19H12BrN3O2
Molecular Weight394.23 g/mol
Exact Mass393.01
IUPAC Name(2R)-2-(1H-benzimidazol-2-yl)-3-(7-bromo-5-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile
SMILESCc1cc(Br)c2oc(C(=O)[C@H](C#N)c3nc4ccccc4[nH]3)cc2c1
InChIInChI=1S/C19H12BrN3O2/c1-10-6-11-8-16(25-18(11)13(20)7-10)17(24)12(9-21)19-22-14-4-2-3-5-15(14)23-19/h2-8,12H,1H3,(H,22,23)/t12-/m0/s1
InChIKeyHXUIOZPQCIBSQO-LBPRGKRZSA-N
XLogP4.87
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(1H-benzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile
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(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
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2-(1H-benzimidazol-2-yl)-3-(3,5-dinitrophenyl)-3-oxopropanenitrile
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N-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]-2-phenylacetamide
CID 71896665
2-(1H-benzimidazol-2-yl)-3-(2,4-dichlorophenyl)-3-oxopropanenitrile
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2-(1H-benzimidazol-2-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanenitrile
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(2R)-2-(1H-benzimidazol-2-yl)-3-oxo-3-(5-phenyl-3-pyridinyl)propanenitrile
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(2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile
CID 40633292
(2R)-2-(1H-benzimidazol-2-yl)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
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2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
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2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1H-benzimidazol-2-yl)-3-(7-bromo-5-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile?
The IUPAC name of (2R)-2-(1H-benzimidazol-2-yl)-3-(7-bromo-5-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile (CID 97353052) is (2R)-2-(1H-benzimidazol-2-yl)-3-(7-bromo-5-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-(1H-benzimidazol-2-yl)-3-(7-bromo-5-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-(1H-benzimidazol-2-yl)-3-(7-bromo-5-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile is Cc1cc(Br)c2oc(C(=O)[C@H](C#N)c3nc4ccccc4[nH]3)cc2c1.
What is the InChIKey of (2R)-2-(1H-benzimidazol-2-yl)-3-(7-bromo-5-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile?
The InChIKey is HXUIOZPQCIBSQO-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H12BrN3O2/c1-10-6-11-8-16(25-18(11)13(20)7-10)17(24)12(9-21)19-22-14-4-2-3-5-15(14)23-19/h2-8,12H,1H3,(H,22,23)/t12-/m0/s1.
What are the key properties of (2R)-2-(1H-benzimidazol-2-yl)-3-(7-bromo-5-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile?
(2R)-2-(1H-benzimidazol-2-yl)-3-(7-bromo-5-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile has a molecular weight of 394.23 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1H-benzimidazol-2-yl)-3-(7-bromo-5-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 97353052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).