2,5-dipropylbenzonitrile

C13H17N — CID 21491971

IUPAC2,5-dipropylbenzonitrile
SMILESCCCc1ccc(CCC)c(C#N)c1
InChIInChI=1S/C13H17N/c1-3-5-11-7-8-12(6-4-2)13(9-11)10-14/h7-9H,3-6H2,1-2H3
InChIKeyBLOGSPAAGQROGE-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.46
Rot. Bonds4

About 2,5-dipropylbenzonitrile

2,5-dipropylbenzonitrile (PubChem CID 21491971) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 2,5-dipropylbenzonitrile.

Molecular Properties

Compound Name2,5-dipropylbenzonitrile
PubChem CID21491971
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name2,5-dipropylbenzonitrile
SMILESCCCc1ccc(CCC)c(C#N)c1
InChIInChI=1S/C13H17N/c1-3-5-11-7-8-12(6-4-2)13(9-11)10-14/h7-9H,3-6H2,1-2H3
InChIKeyBLOGSPAAGQROGE-UHFFFAOYSA-N
XLogP3.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-methylsulfanyl-2-propylbenzonitrile
CID 91881460
5-(7,7-diphenylheptyl)-2-pentylbenzonitrile
CID 57151208
1,2-diethyl-4-propylbenzene
CID 54363919
2-butyl-5-tert-butylbenzonitrile
CID 15357545
4-hexylbenzene-1,3-dicarbonitrile
CID 54303199
5-hydroxy-2-pentylbenzonitrile
CID 20571558
2-fluoro-4-(4-propylphenyl)benzonitrile
CID 15085130
5-decyl-2-hydroxybenzonitrile
CID 21246706
3-propylbenzonitrile
CID 18415311
2-fluoro-4-[4-[2-(4-propylphenyl)ethyl]phenyl]benzonitrile
CID 14766020
2-fluoro-5-[(4-propylphenoxy)methyl]benzonitrile
CID 107882225
3,4-difluoro-2-(2-methyl-5-propylphenyl)benzonitrile
CID 172604897

Frequently Asked Questions

What is the IUPAC name of 2,5-dipropylbenzonitrile?
The IUPAC name of 2,5-dipropylbenzonitrile (CID 21491971) is 2,5-dipropylbenzonitrile.
What is the SMILES notation for 2,5-dipropylbenzonitrile?
The canonical SMILES for 2,5-dipropylbenzonitrile is CCCc1ccc(CCC)c(C#N)c1.
What is the InChIKey of 2,5-dipropylbenzonitrile?
The InChIKey is BLOGSPAAGQROGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-3-5-11-7-8-12(6-4-2)13(9-11)10-14/h7-9H,3-6H2,1-2H3.
What are the key properties of 2,5-dipropylbenzonitrile?
2,5-dipropylbenzonitrile has a molecular weight of 187.29 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dipropylbenzonitrile is sourced from PubChem (CID 21491971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).