1-methoxy-3,4-dihydro-1H-isochromene-6-carbonitrile

C11H11NO2 — CID 154193215

IUPAC1-methoxy-3,4-dihydro-1H-isochromene-6-carbonitrile
SMILESCOC1OCCc2cc(C#N)ccc21
InChIInChI=1S/C11H11NO2/c1-13-11-10-3-2-8(7-12)6-9(10)4-5-14-11/h2-3,6,11H,4-5H2,1H3
InChIKeyYSTKWKYTPYDVAT-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.78
Rot. Bonds1

About 1-methoxy-3,4-dihydro-1H-isochromene-6-carbonitrile

1-methoxy-3,4-dihydro-1H-isochromene-6-carbonitrile (PubChem CID 154193215) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 1-methoxy-3,4-dihydro-1H-isochromene-6-carbonitrile.

Molecular Properties

Compound Name1-methoxy-3,4-dihydro-1H-isochromene-6-carbonitrile
PubChem CID154193215
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name1-methoxy-3,4-dihydro-1H-isochromene-6-carbonitrile
SMILESCOC1OCCc2cc(C#N)ccc21
InChIInChI=1S/C11H11NO2/c1-13-11-10-3-2-8(7-12)6-9(10)4-5-14-11/h2-3,6,11H,4-5H2,1H3
InChIKeyYSTKWKYTPYDVAT-UHFFFAOYSA-N
XLogP1.78
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3,4-dihydro-1H-isochromene-6-carbonitrile?
The IUPAC name of 1-methoxy-3,4-dihydro-1H-isochromene-6-carbonitrile (CID 154193215) is 1-methoxy-3,4-dihydro-1H-isochromene-6-carbonitrile.
What is the SMILES notation for 1-methoxy-3,4-dihydro-1H-isochromene-6-carbonitrile?
The canonical SMILES for 1-methoxy-3,4-dihydro-1H-isochromene-6-carbonitrile is COC1OCCc2cc(C#N)ccc21.
What is the InChIKey of 1-methoxy-3,4-dihydro-1H-isochromene-6-carbonitrile?
The InChIKey is YSTKWKYTPYDVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-13-11-10-3-2-8(7-12)6-9(10)4-5-14-11/h2-3,6,11H,4-5H2,1H3.
What are the key properties of 1-methoxy-3,4-dihydro-1H-isochromene-6-carbonitrile?
1-methoxy-3,4-dihydro-1H-isochromene-6-carbonitrile has a molecular weight of 189.21 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3,4-dihydro-1H-isochromene-6-carbonitrile is sourced from PubChem (CID 154193215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).