6-(1-methoxycyclopropyl)-5-methylcyclohepta-1,3,4,6-tetraene-1-carbonitrile

C13H13NO — CID 155718668

IUPAC6-(1-methoxycyclopropyl)-5-methylcyclohepta-1,3,4,6-tetraene-1-carbonitrile
SMILESCOC1(C2=CC(C#N)=CC=C=C2C)CC1
InChIInChI=1S/C13H13NO/c1-10-4-3-5-11(9-14)8-12(10)13(15-2)6-7-13/h3,5,8H,6-7H2,1-2H3
InChIKeyHREBXWCQHCSBSI-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.66
Rot. Bonds2

About 6-(1-methoxycyclopropyl)-5-methylcyclohepta-1,3,4,6-tetraene-1-carbonitrile

6-(1-methoxycyclopropyl)-5-methylcyclohepta-1,3,4,6-tetraene-1-carbonitrile (PubChem CID 155718668) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 6-(1-methoxycyclopropyl)-5-methylcyclohepta-1,3,4,6-tetraene-1-carbonitrile.

Molecular Properties

Compound Name6-(1-methoxycyclopropyl)-5-methylcyclohepta-1,3,4,6-tetraene-1-carbonitrile
PubChem CID155718668
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name6-(1-methoxycyclopropyl)-5-methylcyclohepta-1,3,4,6-tetraene-1-carbonitrile
SMILESCOC1(C2=CC(C#N)=CC=C=C2C)CC1
InChIInChI=1S/C13H13NO/c1-10-4-3-5-11(9-14)8-12(10)13(15-2)6-7-13/h3,5,8H,6-7H2,1-2H3
InChIKeyHREBXWCQHCSBSI-UHFFFAOYSA-N
XLogP2.66
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methoxycyclopropyl)-5-methylcyclohepta-1,3,4,6-tetraene-1-carbonitrile?
The IUPAC name of 6-(1-methoxycyclopropyl)-5-methylcyclohepta-1,3,4,6-tetraene-1-carbonitrile (CID 155718668) is 6-(1-methoxycyclopropyl)-5-methylcyclohepta-1,3,4,6-tetraene-1-carbonitrile.
What is the SMILES notation for 6-(1-methoxycyclopropyl)-5-methylcyclohepta-1,3,4,6-tetraene-1-carbonitrile?
The canonical SMILES for 6-(1-methoxycyclopropyl)-5-methylcyclohepta-1,3,4,6-tetraene-1-carbonitrile is COC1(C2=CC(C#N)=CC=C=C2C)CC1.
What is the InChIKey of 6-(1-methoxycyclopropyl)-5-methylcyclohepta-1,3,4,6-tetraene-1-carbonitrile?
The InChIKey is HREBXWCQHCSBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-10-4-3-5-11(9-14)8-12(10)13(15-2)6-7-13/h3,5,8H,6-7H2,1-2H3.
What are the key properties of 6-(1-methoxycyclopropyl)-5-methylcyclohepta-1,3,4,6-tetraene-1-carbonitrile?
6-(1-methoxycyclopropyl)-5-methylcyclohepta-1,3,4,6-tetraene-1-carbonitrile has a molecular weight of 199.25 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methoxycyclopropyl)-5-methylcyclohepta-1,3,4,6-tetraene-1-carbonitrile is sourced from PubChem (CID 155718668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).