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

C10H9NO — CID 12511859

IUPAC3,4-dihydro-1H-isochromene-1-carbonitrile
SMILESN#CC1OCCc2ccccc21
InChIInChI=1S/C10H9NO/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-4,10H,5-6H2
InChIKeyARLGORVIXMZQDV-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.82
Rot. Bonds

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

3,4-dihydro-1H-isochromene-1-carbonitrile (PubChem CID 12511859) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromene-1-carbonitrile.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromene-1-carbonitrile
PubChem CID12511859
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name3,4-dihydro-1H-isochromene-1-carbonitrile
SMILESN#CC1OCCc2ccccc21
InChIInChI=1S/C10H9NO/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-4,10H,5-6H2
InChIKeyARLGORVIXMZQDV-UHFFFAOYSA-N
XLogP1.82
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Isochromane
CID 96266
3-(Benzyloxy)propionitrile
CID 80620
2H-Pyran, tetrahydro-4-methylene-2-phenyl-
CID 108444
(3,4-dihydro-1H-isochromen-1-ylmethyl)amine
CID 209070
Naphthalene 1,2-oxide
CID 108063
2-Methoxy-2-phenylacetonitrile
CID 320056
2-(Benzyloxy)acetonitrile
CID 3398610
(R)-alpha-Acetoxyphenylacetonitrile
CID 11041226
4-(Benzyloxy)butanenitrile
CID 20458213
1H-2-Benzopyran, 3,4-dihydro-4-methyl-
CID 117299
gamma-Methoxybenzenebutanenitrile
CID 97991
Naphthalene 1,2-oxide, (-)-
CID 11094749

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromene-1-carbonitrile?
The IUPAC name of 3,4-dihydro-1H-isochromene-1-carbonitrile (CID 12511859) is 3,4-dihydro-1H-isochromene-1-carbonitrile.
What is the SMILES notation for 3,4-dihydro-1H-isochromene-1-carbonitrile?
The canonical SMILES for 3,4-dihydro-1H-isochromene-1-carbonitrile is N#CC1OCCc2ccccc21.
What is the InChIKey of 3,4-dihydro-1H-isochromene-1-carbonitrile?
The InChIKey is ARLGORVIXMZQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-4,10H,5-6H2.
What are the key properties of 3,4-dihydro-1H-isochromene-1-carbonitrile?
3,4-dihydro-1H-isochromene-1-carbonitrile has a molecular weight of 159.19 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromene-1-carbonitrile is sourced from PubChem (CID 12511859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).