4-(2-chloro-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl)benzonitrile

C20H14ClN3 — CID 137424603

IUPAC4-(2-chloro-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl)benzonitrile
SMILESCC1(C)c2ccccc2-c2nc(Cl)nc(-c3ccc(C#N)cc3)c21
InChIInChI=1S/C20H14ClN3/c1-20(2)15-6-4-3-5-14(15)18-16(20)17(23-19(21)24-18)13-9-7-12(11-22)8-10-13/h3-10H,1-2H3
InChIKeyMAOXSXRAPGEGGB-UHFFFAOYSA-N
MW331.81 g/mol
LogP4.97
Rot. Bonds1

About 4-(2-chloro-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl)benzonitrile

4-(2-chloro-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl)benzonitrile (PubChem CID 137424603) has the molecular formula C20H14ClN3 and a molecular weight of 331.81 g/mol. Its IUPAC name is 4-(2-chloro-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-chloro-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl)benzonitrile
PubChem CID137424603
Molecular FormulaC20H14ClN3
Molecular Weight331.81 g/mol
Exact Mass331.09
IUPAC Name4-(2-chloro-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl)benzonitrile
SMILESCC1(C)c2ccccc2-c2nc(Cl)nc(-c3ccc(C#N)cc3)c21
InChIInChI=1S/C20H14ClN3/c1-20(2)15-6-4-3-5-14(15)18-16(20)17(23-19(21)24-18)13-9-7-12(11-22)8-10-13/h3-10H,1-2H3
InChIKeyMAOXSXRAPGEGGB-UHFFFAOYSA-N
XLogP4.97
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163486179
4-[5-(9,9-dimethylfluoren-2-yl)benzo[c]phenanthren-8-yl]benzonitrile
CID 89027078
4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile
CID 89024618
4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)benzonitrile
CID 146495138
3-[3-[4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile
CID 166995533
4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethylfluoren-4-yl]phenyl]benzonitrile
CID 155765185
4-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenylpyrimidin-2-yl]benzonitrile;4-[6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-2-phenylpyrimidin-4-yl]benzonitrile;4-[6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-2-phenylpyrimidin-4-yl]benzonitrile
CID 158050796
4-[(9,9-dimethylfluoren-4-yl)amino]benzonitrile
CID 122666287
3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)benzonitrile
CID 146495516
1-(4-chlorophenyl)-9,9-dimethylfluorene
CID 118193752
2-[2,3-bis(4-cyanophenyl)indeno[1,2-b]pyrazin-9-ylidene]propanedinitrile
CID 88562756
3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 153302526

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl)benzonitrile?
The IUPAC name of 4-(2-chloro-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl)benzonitrile (CID 137424603) is 4-(2-chloro-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 4-(2-chloro-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl)benzonitrile?
The canonical SMILES for 4-(2-chloro-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl)benzonitrile is CC1(C)c2ccccc2-c2nc(Cl)nc(-c3ccc(C#N)cc3)c21.
What is the InChIKey of 4-(2-chloro-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl)benzonitrile?
The InChIKey is MAOXSXRAPGEGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3/c1-20(2)15-6-4-3-5-14(15)18-16(20)17(23-19(21)24-18)13-9-7-12(11-22)8-10-13/h3-10H,1-2H3.
What are the key properties of 4-(2-chloro-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl)benzonitrile?
4-(2-chloro-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl)benzonitrile has a molecular weight of 331.81 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 137424603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).