2-[4-bromo-3-(2,3-dihydro-1H-inden-2-yloxymethyl)phenyl]acetonitrile

C18H16BrNO — CID 169291948

IUPAC2-[4-bromo-3-(2,3-dihydro-1H-inden-2-yloxymethyl)phenyl]acetonitrile
SMILESN#CCc1ccc(Br)c(COC2Cc3ccccc3C2)c1
InChIInChI=1S/C18H16BrNO/c19-18-6-5-13(7-8-20)9-16(18)12-21-17-10-14-3-1-2-4-15(14)11-17/h1-6,9,17H,7,10-12H2
InChIKeyWQVQUKFHHNWXSV-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.20
Rot. Bonds4

About 2-[4-bromo-3-(2,3-dihydro-1H-inden-2-yloxymethyl)phenyl]acetonitrile

2-[4-bromo-3-(2,3-dihydro-1H-inden-2-yloxymethyl)phenyl]acetonitrile (PubChem CID 169291948) has the molecular formula C18H16BrNO and a molecular weight of 342.24 g/mol. Its IUPAC name is 2-[4-bromo-3-(2,3-dihydro-1H-inden-2-yloxymethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-bromo-3-(2,3-dihydro-1H-inden-2-yloxymethyl)phenyl]acetonitrile
PubChem CID169291948
Molecular FormulaC18H16BrNO
Molecular Weight342.24 g/mol
Exact Mass341.04
IUPAC Name2-[4-bromo-3-(2,3-dihydro-1H-inden-2-yloxymethyl)phenyl]acetonitrile
SMILESN#CCc1ccc(Br)c(COC2Cc3ccccc3C2)c1
InChIInChI=1S/C18H16BrNO/c19-18-6-5-13(7-8-20)9-16(18)12-21-17-10-14-3-1-2-4-15(14)11-17/h1-6,9,17H,7,10-12H2
InChIKeyWQVQUKFHHNWXSV-UHFFFAOYSA-N
XLogP4.20
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(2,3-dihydro-1H-inden-2-yloxymethyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-bromo-3-(2,3-dihydro-1H-inden-2-yloxymethyl)phenyl]acetonitrile (CID 169291948) is 2-[4-bromo-3-(2,3-dihydro-1H-inden-2-yloxymethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-bromo-3-(2,3-dihydro-1H-inden-2-yloxymethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-bromo-3-(2,3-dihydro-1H-inden-2-yloxymethyl)phenyl]acetonitrile is N#CCc1ccc(Br)c(COC2Cc3ccccc3C2)c1.
What is the InChIKey of 2-[4-bromo-3-(2,3-dihydro-1H-inden-2-yloxymethyl)phenyl]acetonitrile?
The InChIKey is WQVQUKFHHNWXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO/c19-18-6-5-13(7-8-20)9-16(18)12-21-17-10-14-3-1-2-4-15(14)11-17/h1-6,9,17H,7,10-12H2.
What are the key properties of 2-[4-bromo-3-(2,3-dihydro-1H-inden-2-yloxymethyl)phenyl]acetonitrile?
2-[4-bromo-3-(2,3-dihydro-1H-inden-2-yloxymethyl)phenyl]acetonitrile has a molecular weight of 342.24 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(2,3-dihydro-1H-inden-2-yloxymethyl)phenyl]acetonitrile is sourced from PubChem (CID 169291948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).