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

C12H13NO — CID 91095644

IUPAC1-ethyl-3,4-dihydro-1H-isochromene-6-carbonitrile
SMILESCCC1OCCc2cc(C#N)ccc21
InChIInChI=1S/C12H13NO/c1-2-12-11-4-3-9(8-13)7-10(11)5-6-14-12/h3-4,7,12H,2,5-6H2,1H3
InChIKeyOBFQABYWJFEUAL-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.58
Rot. Bonds1

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

1-ethyl-3,4-dihydro-1H-isochromene-6-carbonitrile (PubChem CID 91095644) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-ethyl-3,4-dihydro-1H-isochromene-6-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3,4-dihydro-1H-isochromene-6-carbonitrile
PubChem CID91095644
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name1-ethyl-3,4-dihydro-1H-isochromene-6-carbonitrile
SMILESCCC1OCCc2cc(C#N)ccc21
InChIInChI=1S/C12H13NO/c1-2-12-11-4-3-9(8-13)7-10(11)5-6-14-12/h3-4,7,12H,2,5-6H2,1H3
InChIKeyOBFQABYWJFEUAL-UHFFFAOYSA-N
XLogP2.58
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,4-dihydro-1H-isochromene-6-carbonitrile?
The IUPAC name of 1-ethyl-3,4-dihydro-1H-isochromene-6-carbonitrile (CID 91095644) is 1-ethyl-3,4-dihydro-1H-isochromene-6-carbonitrile.
What is the SMILES notation for 1-ethyl-3,4-dihydro-1H-isochromene-6-carbonitrile?
The canonical SMILES for 1-ethyl-3,4-dihydro-1H-isochromene-6-carbonitrile is CCC1OCCc2cc(C#N)ccc21.
What is the InChIKey of 1-ethyl-3,4-dihydro-1H-isochromene-6-carbonitrile?
The InChIKey is OBFQABYWJFEUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-2-12-11-4-3-9(8-13)7-10(11)5-6-14-12/h3-4,7,12H,2,5-6H2,1H3.
What are the key properties of 1-ethyl-3,4-dihydro-1H-isochromene-6-carbonitrile?
1-ethyl-3,4-dihydro-1H-isochromene-6-carbonitrile has a molecular weight of 187.24 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,4-dihydro-1H-isochromene-6-carbonitrile is sourced from PubChem (CID 91095644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).