2,2,4,4,6-pentamethyl-3H-chromene-8-carbonitrile

C15H19NO — CID 59113730

IUPAC2,2,4,4,6-pentamethyl-3H-chromene-8-carbonitrile
SMILESCc1cc(C#N)c2c(c1)C(C)(C)CC(C)(C)O2
InChIInChI=1S/C15H19NO/c1-10-6-11(8-16)13-12(7-10)14(2,3)9-15(4,5)17-13/h6-7H,9H2,1-5H3
InChIKeyPPWMRVMCZYFLMF-UHFFFAOYSA-N
MW229.32 g/mol
LogP3.71
Rot. Bonds

About 2,2,4,4,6-pentamethyl-3H-chromene-8-carbonitrile

2,2,4,4,6-pentamethyl-3H-chromene-8-carbonitrile (PubChem CID 59113730) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 2,2,4,4,6-pentamethyl-3H-chromene-8-carbonitrile.

Molecular Properties

Compound Name2,2,4,4,6-pentamethyl-3H-chromene-8-carbonitrile
PubChem CID59113730
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name2,2,4,4,6-pentamethyl-3H-chromene-8-carbonitrile
SMILESCc1cc(C#N)c2c(c1)C(C)(C)CC(C)(C)O2
InChIInChI=1S/C15H19NO/c1-10-6-11(8-16)13-12(7-10)14(2,3)9-15(4,5)17-13/h6-7H,9H2,1-5H3
InChIKeyPPWMRVMCZYFLMF-UHFFFAOYSA-N
XLogP3.71
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,6-pentamethyl-3H-chromene-8-carbonitrile?
The IUPAC name of 2,2,4,4,6-pentamethyl-3H-chromene-8-carbonitrile (CID 59113730) is 2,2,4,4,6-pentamethyl-3H-chromene-8-carbonitrile.
What is the SMILES notation for 2,2,4,4,6-pentamethyl-3H-chromene-8-carbonitrile?
The canonical SMILES for 2,2,4,4,6-pentamethyl-3H-chromene-8-carbonitrile is Cc1cc(C#N)c2c(c1)C(C)(C)CC(C)(C)O2.
What is the InChIKey of 2,2,4,4,6-pentamethyl-3H-chromene-8-carbonitrile?
The InChIKey is PPWMRVMCZYFLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-10-6-11(8-16)13-12(7-10)14(2,3)9-15(4,5)17-13/h6-7H,9H2,1-5H3.
What are the key properties of 2,2,4,4,6-pentamethyl-3H-chromene-8-carbonitrile?
2,2,4,4,6-pentamethyl-3H-chromene-8-carbonitrile has a molecular weight of 229.32 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,6-pentamethyl-3H-chromene-8-carbonitrile is sourced from PubChem (CID 59113730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).