2-(1H-benzimidazol-2-yl)-4-(3-bromo-1-adamantyl)-3-oxobutanenitrile

C21H22BrN3O — CID 75362992

IUPAC2-(1H-benzimidazol-2-yl)-4-(3-bromo-1-adamantyl)-3-oxobutanenitrile
SMILESN#CC(C(=O)CC12CC3CC(CC(Br)(C3)C1)C2)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H22BrN3O/c22-21-8-13-5-14(9-21)7-20(6-13,12-21)10-18(26)15(11-23)19-24-16-3-1-2-4-17(16)25-19/h1-4,13-15H,5-10,12H2,(H,24,25)
InChIKeyNNTMEIBUTALARL-UHFFFAOYSA-N
MW412.33 g/mol
LogP4.86
Rot. Bonds4

About 2-(1H-benzimidazol-2-yl)-4-(3-bromo-1-adamantyl)-3-oxobutanenitrile

2-(1H-benzimidazol-2-yl)-4-(3-bromo-1-adamantyl)-3-oxobutanenitrile (PubChem CID 75362992) has the molecular formula C21H22BrN3O and a molecular weight of 412.33 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-(3-bromo-1-adamantyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-(3-bromo-1-adamantyl)-3-oxobutanenitrile
PubChem CID75362992
Molecular FormulaC21H22BrN3O
Molecular Weight412.33 g/mol
Exact Mass411.09
IUPAC Name2-(1H-benzimidazol-2-yl)-4-(3-bromo-1-adamantyl)-3-oxobutanenitrile
SMILESN#CC(C(=O)CC12CC3CC(CC(Br)(C3)C1)C2)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H22BrN3O/c22-21-8-13-5-14(9-21)7-20(6-13,12-21)10-18(26)15(11-23)19-24-16-3-1-2-4-17(16)25-19/h1-4,13-15H,5-10,12H2,(H,24,25)
InChIKeyNNTMEIBUTALARL-UHFFFAOYSA-N
XLogP4.86
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
(2R)-2-(1H-benzimidazol-2-yl)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-oxopropanenitrile
CID 98785892
(2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile
CID 94189112
(2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile
CID 2376701
2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile
CID 2999322
2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252
2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 4157814
(2R)-2-(1H-benzimidazol-2-yl)-5-cyclopentylsulfonyl-3-oxopentanenitrile
CID 94195797
2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile
CID 4829491
(2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile
CID 40633292
(2S)-5-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(1H-benzimidazol-2-yl)-3-oxopentanenitrile
CID 7072115
N-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]-2-phenylacetamide
CID 71896665

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-(3-bromo-1-adamantyl)-3-oxobutanenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-(3-bromo-1-adamantyl)-3-oxobutanenitrile (CID 75362992) is 2-(1H-benzimidazol-2-yl)-4-(3-bromo-1-adamantyl)-3-oxobutanenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-(3-bromo-1-adamantyl)-3-oxobutanenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-(3-bromo-1-adamantyl)-3-oxobutanenitrile is N#CC(C(=O)CC12CC3CC(CC(Br)(C3)C1)C2)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-(3-bromo-1-adamantyl)-3-oxobutanenitrile?
The InChIKey is NNTMEIBUTALARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O/c22-21-8-13-5-14(9-21)7-20(6-13,12-21)10-18(26)15(11-23)19-24-16-3-1-2-4-17(16)25-19/h1-4,13-15H,5-10,12H2,(H,24,25).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-(3-bromo-1-adamantyl)-3-oxobutanenitrile?
2-(1H-benzimidazol-2-yl)-4-(3-bromo-1-adamantyl)-3-oxobutanenitrile has a molecular weight of 412.33 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-(3-bromo-1-adamantyl)-3-oxobutanenitrile is sourced from PubChem (CID 75362992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).