2-[3,5-bis(cyanomethyl)-2,4,6-triethylphenyl]acetonitrile

C18H21N3 — CID 15360201

IUPAC2-[3,5-bis(cyanomethyl)-2,4,6-triethylphenyl]acetonitrile
SMILESCCc1c(CC#N)c(CC)c(CC#N)c(CC)c1CC#N
InChIInChI=1S/C18H21N3/c1-4-13-16(7-10-19)14(5-2)18(9-12-21)15(6-3)17(13)8-11-20/h4-9H2,1-3H3
InChIKeyUUJBDZSQHCKCPQ-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.57
Rot. Bonds6

About 2-[3,5-bis(cyanomethyl)-2,4,6-triethylphenyl]acetonitrile

2-[3,5-bis(cyanomethyl)-2,4,6-triethylphenyl]acetonitrile (PubChem CID 15360201) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-[3,5-bis(cyanomethyl)-2,4,6-triethylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[3,5-bis(cyanomethyl)-2,4,6-triethylphenyl]acetonitrile
PubChem CID15360201
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name2-[3,5-bis(cyanomethyl)-2,4,6-triethylphenyl]acetonitrile
SMILESCCc1c(CC#N)c(CC)c(CC#N)c(CC)c1CC#N
InChIInChI=1S/C18H21N3/c1-4-13-16(7-10-19)14(5-2)18(9-12-21)15(6-3)17(13)8-11-20/h4-9H2,1-3H3
InChIKeyUUJBDZSQHCKCPQ-UHFFFAOYSA-N
XLogP3.57
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(cyanomethyl)-2,4,6-triethylphenyl]acetonitrile?
The IUPAC name of 2-[3,5-bis(cyanomethyl)-2,4,6-triethylphenyl]acetonitrile (CID 15360201) is 2-[3,5-bis(cyanomethyl)-2,4,6-triethylphenyl]acetonitrile.
What is the SMILES notation for 2-[3,5-bis(cyanomethyl)-2,4,6-triethylphenyl]acetonitrile?
The canonical SMILES for 2-[3,5-bis(cyanomethyl)-2,4,6-triethylphenyl]acetonitrile is CCc1c(CC#N)c(CC)c(CC#N)c(CC)c1CC#N.
What is the InChIKey of 2-[3,5-bis(cyanomethyl)-2,4,6-triethylphenyl]acetonitrile?
The InChIKey is UUJBDZSQHCKCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-4-13-16(7-10-19)14(5-2)18(9-12-21)15(6-3)17(13)8-11-20/h4-9H2,1-3H3.
What are the key properties of 2-[3,5-bis(cyanomethyl)-2,4,6-triethylphenyl]acetonitrile?
2-[3,5-bis(cyanomethyl)-2,4,6-triethylphenyl]acetonitrile has a molecular weight of 279.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(cyanomethyl)-2,4,6-triethylphenyl]acetonitrile is sourced from PubChem (CID 15360201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).