4-bromo-1-methoxy-2,3-dihydro-1H-indene-5-carbonitrile

C11H10BrNO — CID 123340903

IUPAC4-bromo-1-methoxy-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCOC1CCc2c1ccc(C#N)c2Br
InChIInChI=1S/C11H10BrNO/c1-14-10-5-4-9-8(10)3-2-7(6-13)11(9)12/h2-3,10H,4-5H2,1H3
InChIKeyZUNQUKRDZHGBTR-UHFFFAOYSA-N
MW252.11 g/mol
LogP2.95
Rot. Bonds1

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

4-bromo-1-methoxy-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 123340903) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is 4-bromo-1-methoxy-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-methoxy-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID123340903
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name4-bromo-1-methoxy-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCOC1CCc2c1ccc(C#N)c2Br
InChIInChI=1S/C11H10BrNO/c1-14-10-5-4-9-8(10)3-2-7(6-13)11(9)12/h2-3,10H,4-5H2,1H3
InChIKeyZUNQUKRDZHGBTR-UHFFFAOYSA-N
XLogP2.95
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Bromo-4-(methoxymethyl)benzonitrile
CID 91447614
7-bromo-5-methyl-1-(2,2,2-trifluoroethoxy)-2,3-dihydro-1H-indene
CID 152007076
6-Bromo-1-(trifluoromethyl)-1,3-dihydroisobenzofuran-5-carbonitrile
CID 163394103
6-Bromo-3-(trifluoromethyl)-1,3-dihydroisobenzofuran-5-carbonitrile
CID 163394108
6-bromo-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile
CID 170188906
6-bromo-2,7-difluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile
CID 172487204
6-Bromo-2,7-difluoro-1,1-dimethoxy-2,3-dihydroindene-5-carbonitrile
CID 172487252
6-bromo-7-fluoro-1-(2-hydroxyethoxy)-2,3-dihydro-1H-indene-5-carbonitrile
CID 172487301
6-Bromo-2,7-difluoro-3,3-dimethoxy-1,2-dihydroindene-5-carbonitrile
CID 172487324
ethyl 2-[(6-bromo-5-cyano-7-fluoro-2,3-dihydro-1H-inden-1-yl)oxy]acetate
CID 172487417
6-bromo-1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 174109843
7-bromo-5-methyl-1-(1,2,2-trifluoroethoxy)-2,3-dihydro-1H-indene
CID 175031708

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methoxy-2,3-dihydro-1H-indene-5-carbonitrile?
The IUPAC name of 4-bromo-1-methoxy-2,3-dihydro-1H-indene-5-carbonitrile (CID 123340903) is 4-bromo-1-methoxy-2,3-dihydro-1H-indene-5-carbonitrile.
What is the SMILES notation for 4-bromo-1-methoxy-2,3-dihydro-1H-indene-5-carbonitrile?
The canonical SMILES for 4-bromo-1-methoxy-2,3-dihydro-1H-indene-5-carbonitrile is COC1CCc2c1ccc(C#N)c2Br.
What is the InChIKey of 4-bromo-1-methoxy-2,3-dihydro-1H-indene-5-carbonitrile?
The InChIKey is ZUNQUKRDZHGBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO/c1-14-10-5-4-9-8(10)3-2-7(6-13)11(9)12/h2-3,10H,4-5H2,1H3.
What are the key properties of 4-bromo-1-methoxy-2,3-dihydro-1H-indene-5-carbonitrile?
4-bromo-1-methoxy-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 252.11 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methoxy-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 123340903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).