2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile

C21H19N3O — CID 78869260

IUPAC2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile
SMILESCn1c(C(C#N)C(=O)c2ccc3c(c2)CCCC3)nc2ccccc21
InChIInChI=1S/C21H19N3O/c1-24-19-9-5-4-8-18(19)23-21(24)17(13-22)20(25)16-11-10-14-6-2-3-7-15(14)12-16/h4-5,8-12,17H,2-3,6-7H2,1H3
InChIKeyWTFIXJRXSACSTD-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.94
Rot. Bonds3

About 2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile

2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile (PubChem CID 78869260) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile.

Molecular Properties

Compound Name2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile
PubChem CID78869260
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile
SMILESCn1c(C(C#N)C(=O)c2ccc3c(c2)CCCC3)nc2ccccc21
InChIInChI=1S/C21H19N3O/c1-24-19-9-5-4-8-18(19)23-21(24)17(13-22)20(25)16-11-10-14-6-2-3-7-15(14)12-16/h4-5,8-12,17H,2-3,6-7H2,1H3
InChIKeyWTFIXJRXSACSTD-UHFFFAOYSA-N
XLogP3.94
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 129358178
(2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 25390317
(2R)-2-(1-methylbenzimidazol-2-yl)-3-(1-methylbenzimidazol-5-yl)-3-oxopropanenitrile
CID 97254457
3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-methylbenzamide
CID 71869463
5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile
CID 78894785
2-(1-methylbenzimidazol-2-yl)-3-(3-methylfuran-2-yl)-3-oxopropanenitrile
CID 78869257
2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(4-oxo-3H-phthalazin-1-yl)propanenitrile
CID 4791990
(E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile
CID 132969255
2-(1-methylbenzimidazol-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanenitrile
CID 86977589
(2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 25333684
3-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80523817
3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 78895479

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile?
The IUPAC name of 2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile (CID 78869260) is 2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile.
What is the SMILES notation for 2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile?
The canonical SMILES for 2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile is Cn1c(C(C#N)C(=O)c2ccc3c(c2)CCCC3)nc2ccccc21.
What is the InChIKey of 2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile?
The InChIKey is WTFIXJRXSACSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O/c1-24-19-9-5-4-8-18(19)23-21(24)17(13-22)20(25)16-11-10-14-6-2-3-7-15(14)12-16/h4-5,8-12,17H,2-3,6-7H2,1H3.
What are the key properties of 2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile?
2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile has a molecular weight of 329.40 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile is sourced from PubChem (CID 78869260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).