4-methoxy-2,3-dihydro-1H-isoindole-5-carbonitrile

C10H10N2O — CID 130064527

IUPAC4-methoxy-2,3-dihydro-1H-isoindole-5-carbonitrile
SMILESCOc1c(C#N)ccc2c1CNC2
InChIInChI=1S/C10H10N2O/c1-13-10-7(4-11)2-3-8-5-12-6-9(8)10/h2-3,12H,5-6H2,1H3
InChIKeyMTJUKOLQAUUMRG-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.17
Rot. Bonds1

About 4-methoxy-2,3-dihydro-1H-isoindole-5-carbonitrile

4-methoxy-2,3-dihydro-1H-isoindole-5-carbonitrile (PubChem CID 130064527) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 4-methoxy-2,3-dihydro-1H-isoindole-5-carbonitrile.

Molecular Properties

Compound Name4-methoxy-2,3-dihydro-1H-isoindole-5-carbonitrile
PubChem CID130064527
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name4-methoxy-2,3-dihydro-1H-isoindole-5-carbonitrile
SMILESCOc1c(C#N)ccc2c1CNC2
InChIInChI=1S/C10H10N2O/c1-13-10-7(4-11)2-3-8-5-12-6-9(8)10/h2-3,12H,5-6H2,1H3
InChIKeyMTJUKOLQAUUMRG-UHFFFAOYSA-N
XLogP1.17
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,3-dihydro-1H-isoindole-5-carbonitrile?
The IUPAC name of 4-methoxy-2,3-dihydro-1H-isoindole-5-carbonitrile (CID 130064527) is 4-methoxy-2,3-dihydro-1H-isoindole-5-carbonitrile.
What is the SMILES notation for 4-methoxy-2,3-dihydro-1H-isoindole-5-carbonitrile?
The canonical SMILES for 4-methoxy-2,3-dihydro-1H-isoindole-5-carbonitrile is COc1c(C#N)ccc2c1CNC2.
What is the InChIKey of 4-methoxy-2,3-dihydro-1H-isoindole-5-carbonitrile?
The InChIKey is MTJUKOLQAUUMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c1-13-10-7(4-11)2-3-8-5-12-6-9(8)10/h2-3,12H,5-6H2,1H3.
What are the key properties of 4-methoxy-2,3-dihydro-1H-isoindole-5-carbonitrile?
4-methoxy-2,3-dihydro-1H-isoindole-5-carbonitrile has a molecular weight of 174.20 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,3-dihydro-1H-isoindole-5-carbonitrile is sourced from PubChem (CID 130064527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).