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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydro-1H-inden-4-yl-(4-methylphenyl)methanone;4-(4-methylbenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile
CID 162020945
4-(2,4,6-trimethylbenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile
CID 13059695
4-(4-bromobenzoyl)-2,3-dihydroinden-1-one
CID 13193100
[5-(4-bromobenzoyl)naphthalen-1-yl]-(4-bromophenyl)methanone
CID 19777087
(1-amino-2,3-dihydro-1H-inden-4-yl)-(4-methylphenyl)methanone
CID 67613124
5-chloro-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
CID 134106267
(4-bromophenyl)-[2-(4-bromophenyl)phenyl]methanone
CID 141419819
(3R)-3-[[2-(4-bromobenzoyl)benzoyl]amino]pyrrolidine-1-carboxamide
CID 99807958
(4-bromophenyl)-(9H-fluoren-4-yl)methanone
CID 71390046
2-[2-amino-3-(4-bromobenzoyl)phenyl]ethanethioic S-acid
CID 146639901
2-oxo-1,3,4,5-tetrahydro-1-benzazepine-5-carbonitrile
CID 165145733
1-benzothiophen-7-yl-(4-bromophenyl)methanone
CID 81153042

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).