(7S)-5-methoxy-7-methyl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile

C14H17NO — CID 130324551

IUPAC(7S)-5-methoxy-7-methyl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile
SMILESCOc1c(C(C)C)ccc2c1[C@@](C)(C#N)C2
InChIInChI=1S/C14H17NO/c1-9(2)11-6-5-10-7-14(3,8-15)12(10)13(11)16-4/h5-6,9H,7H2,1-4H3/t14-/m1/s1
InChIKeyIUQBVTSTDVTGPE-CQSZACIVSA-N
MW215.30 g/mol
LogP3.16
Rot. Bonds2

About (7S)-5-methoxy-7-methyl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile

(7S)-5-methoxy-7-methyl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile (PubChem CID 130324551) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is (7S)-5-methoxy-7-methyl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile.

Molecular Properties

Compound Name(7S)-5-methoxy-7-methyl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile
PubChem CID130324551
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name(7S)-5-methoxy-7-methyl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile
SMILESCOc1c(C(C)C)ccc2c1[C@@](C)(C#N)C2
InChIInChI=1S/C14H17NO/c1-9(2)11-6-5-10-7-14(3,8-15)12(10)13(11)16-4/h5-6,9H,7H2,1-4H3/t14-/m1/s1
InChIKeyIUQBVTSTDVTGPE-CQSZACIVSA-N
XLogP3.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7S)-5-methoxy-7-methyl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile?
The IUPAC name of (7S)-5-methoxy-7-methyl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile (CID 130324551) is (7S)-5-methoxy-7-methyl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile.
What is the SMILES notation for (7S)-5-methoxy-7-methyl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile?
The canonical SMILES for (7S)-5-methoxy-7-methyl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile is COc1c(C(C)C)ccc2c1[C@@](C)(C#N)C2.
What is the InChIKey of (7S)-5-methoxy-7-methyl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile?
The InChIKey is IUQBVTSTDVTGPE-CQSZACIVSA-N. The full InChI is InChI=1S/C14H17NO/c1-9(2)11-6-5-10-7-14(3,8-15)12(10)13(11)16-4/h5-6,9H,7H2,1-4H3/t14-/m1/s1.
What are the key properties of (7S)-5-methoxy-7-methyl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile?
(7S)-5-methoxy-7-methyl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile has a molecular weight of 215.30 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-methoxy-7-methyl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile is sourced from PubChem (CID 130324551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).