2-[(4S)-2-tert-butyl-4H-chromen-4-yl]propanedinitrile

C16H16N2O — CID 703330

IUPAC2-[(4S)-2-tert-butyl-4H-chromen-4-yl]propanedinitrile
SMILESCC(C)(C)C1=C[C@H](C(C#N)C#N)c2ccccc2O1
InChIInChI=1S/C16H16N2O/c1-16(2,3)15-8-13(11(9-17)10-18)12-6-4-5-7-14(12)19-15/h4-8,11,13H,1-3H3/t13-/m1/s1
InChIKeyIMBXCARUPOSNGA-CYBMUJFWSA-N
MW252.32 g/mol
LogP3.76
Rot. Bonds1

About 2-[(4S)-2-tert-butyl-4H-chromen-4-yl]propanedinitrile

2-[(4S)-2-tert-butyl-4H-chromen-4-yl]propanedinitrile (PubChem CID 703330) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[(4S)-2-tert-butyl-4H-chromen-4-yl]propanedinitrile.

Molecular Properties

Compound Name2-[(4S)-2-tert-butyl-4H-chromen-4-yl]propanedinitrile
PubChem CID703330
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name2-[(4S)-2-tert-butyl-4H-chromen-4-yl]propanedinitrile
SMILESCC(C)(C)C1=C[C@H](C(C#N)C#N)c2ccccc2O1
InChIInChI=1S/C16H16N2O/c1-16(2,3)15-8-13(11(9-17)10-18)12-6-4-5-7-14(12)19-15/h4-8,11,13H,1-3H3/t13-/m1/s1
InChIKeyIMBXCARUPOSNGA-CYBMUJFWSA-N
XLogP3.76
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-tert-butyl-4H-chromen-4-yl]propanedinitrile?
The IUPAC name of 2-[(4S)-2-tert-butyl-4H-chromen-4-yl]propanedinitrile (CID 703330) is 2-[(4S)-2-tert-butyl-4H-chromen-4-yl]propanedinitrile.
What is the SMILES notation for 2-[(4S)-2-tert-butyl-4H-chromen-4-yl]propanedinitrile?
The canonical SMILES for 2-[(4S)-2-tert-butyl-4H-chromen-4-yl]propanedinitrile is CC(C)(C)C1=C[C@H](C(C#N)C#N)c2ccccc2O1.
What is the InChIKey of 2-[(4S)-2-tert-butyl-4H-chromen-4-yl]propanedinitrile?
The InChIKey is IMBXCARUPOSNGA-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H16N2O/c1-16(2,3)15-8-13(11(9-17)10-18)12-6-4-5-7-14(12)19-15/h4-8,11,13H,1-3H3/t13-/m1/s1.
What are the key properties of 2-[(4S)-2-tert-butyl-4H-chromen-4-yl]propanedinitrile?
2-[(4S)-2-tert-butyl-4H-chromen-4-yl]propanedinitrile has a molecular weight of 252.32 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-tert-butyl-4H-chromen-4-yl]propanedinitrile is sourced from PubChem (CID 703330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).