4-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzonitrile

C17H14ClNO2 — CID 80710481

IUPAC4-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(Cl)cc1OCC1OCCc2ccccc21
InChIInChI=1S/C17H14ClNO2/c18-14-6-5-13(10-19)16(9-14)21-11-17-15-4-2-1-3-12(15)7-8-20-17/h1-6,9,17H,7-8,11H2
InChIKeyPECLGNJLIAFBLH-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.90
Rot. Bonds3

About 4-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzonitrile

4-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzonitrile (PubChem CID 80710481) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 4-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzonitrile
PubChem CID80710481
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name4-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(Cl)cc1OCC1OCCc2ccccc21
InChIInChI=1S/C17H14ClNO2/c18-14-6-5-13(10-19)16(9-14)21-11-17-15-4-2-1-3-12(15)7-8-20-17/h1-6,9,17H,7-8,11H2
InChIKeyPECLGNJLIAFBLH-UHFFFAOYSA-N
XLogP3.90
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzonitrile?
The IUPAC name of 4-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzonitrile (CID 80710481) is 4-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzonitrile.
What is the SMILES notation for 4-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzonitrile?
The canonical SMILES for 4-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzonitrile is N#Cc1ccc(Cl)cc1OCC1OCCc2ccccc21.
What is the InChIKey of 4-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzonitrile?
The InChIKey is PECLGNJLIAFBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c18-14-6-5-13(10-19)16(9-14)21-11-17-15-4-2-1-3-12(15)7-8-20-17/h1-6,9,17H,7-8,11H2.
What are the key properties of 4-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzonitrile?
4-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzonitrile has a molecular weight of 299.76 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzonitrile is sourced from PubChem (CID 80710481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).