1,2,3,3a,4,5a-hexahydrocyclopenta[c]chromene-2-carbonitrile

C13H13NO — CID 141099338

IUPAC1,2,3,3a,4,5a-hexahydrocyclopenta[c]chromene-2-carbonitrile
SMILESN#CC1CC2=C3C=CC=CC3OCC2C1
InChIInChI=1S/C13H13NO/c14-7-9-5-10-8-15-13-4-2-1-3-11(13)12(10)6-9/h1-4,9-10,13H,5-6,8H2
InChIKeyBEUZLIHGAOYTOF-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.36
Rot. Bonds

About 1,2,3,3a,4,5a-hexahydrocyclopenta[c]chromene-2-carbonitrile

1,2,3,3a,4,5a-hexahydrocyclopenta[c]chromene-2-carbonitrile (PubChem CID 141099338) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 1,2,3,3a,4,5a-hexahydrocyclopenta[c]chromene-2-carbonitrile.

Molecular Properties

Compound Name1,2,3,3a,4,5a-hexahydrocyclopenta[c]chromene-2-carbonitrile
PubChem CID141099338
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name1,2,3,3a,4,5a-hexahydrocyclopenta[c]chromene-2-carbonitrile
SMILESN#CC1CC2=C3C=CC=CC3OCC2C1
InChIInChI=1S/C13H13NO/c14-7-9-5-10-8-15-13-4-2-1-3-11(13)12(10)6-9/h1-4,9-10,13H,5-6,8H2
InChIKeyBEUZLIHGAOYTOF-UHFFFAOYSA-N
XLogP2.36
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5a-hexahydrocyclopenta[c]chromene-2-carbonitrile?
The IUPAC name of 1,2,3,3a,4,5a-hexahydrocyclopenta[c]chromene-2-carbonitrile (CID 141099338) is 1,2,3,3a,4,5a-hexahydrocyclopenta[c]chromene-2-carbonitrile.
What is the SMILES notation for 1,2,3,3a,4,5a-hexahydrocyclopenta[c]chromene-2-carbonitrile?
The canonical SMILES for 1,2,3,3a,4,5a-hexahydrocyclopenta[c]chromene-2-carbonitrile is N#CC1CC2=C3C=CC=CC3OCC2C1.
What is the InChIKey of 1,2,3,3a,4,5a-hexahydrocyclopenta[c]chromene-2-carbonitrile?
The InChIKey is BEUZLIHGAOYTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c14-7-9-5-10-8-15-13-4-2-1-3-11(13)12(10)6-9/h1-4,9-10,13H,5-6,8H2.
What are the key properties of 1,2,3,3a,4,5a-hexahydrocyclopenta[c]chromene-2-carbonitrile?
1,2,3,3a,4,5a-hexahydrocyclopenta[c]chromene-2-carbonitrile has a molecular weight of 199.25 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5a-hexahydrocyclopenta[c]chromene-2-carbonitrile is sourced from PubChem (CID 141099338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).