2-(3,4-dihydro-1H-isochromen-5-yl)acetonitrile

C11H11NO — CID 84766447

IUPAC2-(3,4-dihydro-1H-isochromen-5-yl)acetonitrile
SMILESN#CCc1cccc2c1CCOC2
InChIInChI=1S/C11H11NO/c12-6-4-9-2-1-3-10-8-13-7-5-11(9)10/h1-3H,4-5,7-8H2
InChIKeyNNMOVJQPQJUKPP-UHFFFAOYSA-N
MW173.21 g/mol
LogP1.83
Rot. Bonds1

About 2-(3,4-dihydro-1H-isochromen-5-yl)acetonitrile

2-(3,4-dihydro-1H-isochromen-5-yl)acetonitrile (PubChem CID 84766447) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-5-yl)acetonitrile
PubChem CID84766447
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name2-(3,4-dihydro-1H-isochromen-5-yl)acetonitrile
SMILESN#CCc1cccc2c1CCOC2
InChIInChI=1S/C11H11NO/c12-6-4-9-2-1-3-10-8-13-7-5-11(9)10/h1-3H,4-5,7-8H2
InChIKeyNNMOVJQPQJUKPP-UHFFFAOYSA-N
XLogP1.83
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-5-yl)acetonitrile?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-5-yl)acetonitrile (CID 84766447) is 2-(3,4-dihydro-1H-isochromen-5-yl)acetonitrile.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-5-yl)acetonitrile?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-5-yl)acetonitrile is N#CCc1cccc2c1CCOC2.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-5-yl)acetonitrile?
The InChIKey is NNMOVJQPQJUKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c12-6-4-9-2-1-3-10-8-13-7-5-11(9)10/h1-3H,4-5,7-8H2.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-5-yl)acetonitrile?
2-(3,4-dihydro-1H-isochromen-5-yl)acetonitrile has a molecular weight of 173.21 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-5-yl)acetonitrile is sourced from PubChem (CID 84766447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).