3-(6-tert-butyl-1H-inden-2-yl)-3-oxopropanenitrile

C16H17NO — CID 160818867

IUPAC3-(6-tert-butyl-1H-inden-2-yl)-3-oxopropanenitrile
SMILESCC(C)(C)c1ccc2c(c1)CC(C(=O)CC#N)=C2
InChIInChI=1S/C16H17NO/c1-16(2,3)14-5-4-11-8-13(9-12(11)10-14)15(18)6-7-17/h4-5,8,10H,6,9H2,1-3H3
InChIKeySFGQGESRCUUUOU-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.41
Rot. Bonds2

About 3-(6-tert-butyl-1H-inden-2-yl)-3-oxopropanenitrile

3-(6-tert-butyl-1H-inden-2-yl)-3-oxopropanenitrile (PubChem CID 160818867) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-(6-tert-butyl-1H-inden-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(6-tert-butyl-1H-inden-2-yl)-3-oxopropanenitrile
PubChem CID160818867
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name3-(6-tert-butyl-1H-inden-2-yl)-3-oxopropanenitrile
SMILESCC(C)(C)c1ccc2c(c1)CC(C(=O)CC#N)=C2
InChIInChI=1S/C16H17NO/c1-16(2,3)14-5-4-11-8-13(9-12(11)10-14)15(18)6-7-17/h4-5,8,10H,6,9H2,1-3H3
InChIKeySFGQGESRCUUUOU-UHFFFAOYSA-N
XLogP3.41
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(6-tert-butyl-1H-inden-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(6-tert-butyl-1H-inden-2-yl)-3-oxopropanenitrile (CID 160818867) is 3-(6-tert-butyl-1H-inden-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(6-tert-butyl-1H-inden-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(6-tert-butyl-1H-inden-2-yl)-3-oxopropanenitrile is CC(C)(C)c1ccc2c(c1)CC(C(=O)CC#N)=C2.
What is the InChIKey of 3-(6-tert-butyl-1H-inden-2-yl)-3-oxopropanenitrile?
The InChIKey is SFGQGESRCUUUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-16(2,3)14-5-4-11-8-13(9-12(11)10-14)15(18)6-7-17/h4-5,8,10H,6,9H2,1-3H3.
What are the key properties of 3-(6-tert-butyl-1H-inden-2-yl)-3-oxopropanenitrile?
3-(6-tert-butyl-1H-inden-2-yl)-3-oxopropanenitrile has a molecular weight of 239.32 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-tert-butyl-1H-inden-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 160818867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).