4-(4-bromobenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile

C17H12BrNO — CID 13059694

IUPAC4-(4-bromobenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile
SMILESN#CC1CCc2c(C(=O)c3ccc(Br)cc3)cccc21
InChIInChI=1S/C17H12BrNO/c18-13-7-4-11(5-8-13)17(20)16-3-1-2-14-12(10-19)6-9-15(14)16/h1-5,7-8,12H,6,9H2
InChIKeyIAGYHZLEUFRMMQ-UHFFFAOYSA-N
MW326.19 g/mol
LogP4.23
Rot. Bonds2

About 4-(4-bromobenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile

4-(4-bromobenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile (PubChem CID 13059694) has the molecular formula C17H12BrNO and a molecular weight of 326.19 g/mol. Its IUPAC name is 4-(4-bromobenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile.

Molecular Properties

Compound Name4-(4-bromobenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile
PubChem CID13059694
Molecular FormulaC17H12BrNO
Molecular Weight326.19 g/mol
Exact Mass325.01
IUPAC Name4-(4-bromobenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile
SMILESN#CC1CCc2c(C(=O)c3ccc(Br)cc3)cccc21
InChIInChI=1S/C17H12BrNO/c18-13-7-4-11(5-8-13)17(20)16-3-1-2-14-12(10-19)6-9-15(14)16/h1-5,7-8,12H,6,9H2
InChIKeyIAGYHZLEUFRMMQ-UHFFFAOYSA-N
XLogP4.23
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile?
The IUPAC name of 4-(4-bromobenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile (CID 13059694) is 4-(4-bromobenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile.
What is the SMILES notation for 4-(4-bromobenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile?
The canonical SMILES for 4-(4-bromobenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile is N#CC1CCc2c(C(=O)c3ccc(Br)cc3)cccc21.
What is the InChIKey of 4-(4-bromobenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile?
The InChIKey is IAGYHZLEUFRMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO/c18-13-7-4-11(5-8-13)17(20)16-3-1-2-14-12(10-19)6-9-15(14)16/h1-5,7-8,12H,6,9H2.
What are the key properties of 4-(4-bromobenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile?
4-(4-bromobenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile has a molecular weight of 326.19 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile is sourced from PubChem (CID 13059694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).