2-[3-(3-bromopropyl)-1-methyl-2-oxoindol-3-yl]acetonitrile

C14H15BrN2O — CID 102324118

IUPAC2-[3-(3-bromopropyl)-1-methyl-2-oxoindol-3-yl]acetonitrile
SMILESCN1C(=O)C(CC#N)(CCCBr)c2ccccc21
InChIInChI=1S/C14H15BrN2O/c1-17-12-6-3-2-5-11(12)14(8-10-16,13(17)18)7-4-9-15/h2-3,5-6H,4,7-9H2,1H3
InChIKeySCQMKFASIOMWMP-UHFFFAOYSA-N
MW307.19 g/mol
LogP2.99
Rot. Bonds4

About 2-[3-(3-bromopropyl)-1-methyl-2-oxoindol-3-yl]acetonitrile

2-[3-(3-bromopropyl)-1-methyl-2-oxoindol-3-yl]acetonitrile (PubChem CID 102324118) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is 2-[3-(3-bromopropyl)-1-methyl-2-oxoindol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3-bromopropyl)-1-methyl-2-oxoindol-3-yl]acetonitrile
PubChem CID102324118
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name2-[3-(3-bromopropyl)-1-methyl-2-oxoindol-3-yl]acetonitrile
SMILESCN1C(=O)C(CC#N)(CCCBr)c2ccccc21
InChIInChI=1S/C14H15BrN2O/c1-17-12-6-3-2-5-11(12)14(8-10-16,13(17)18)7-4-9-15/h2-3,5-6H,4,7-9H2,1H3
InChIKeySCQMKFASIOMWMP-UHFFFAOYSA-N
XLogP2.99
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-dimethyl-2-oxoindol-3-yl)pentanenitrile
CID 154710024
2-[1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetonitrile
CID 11243776
3-(hydroxymethyl)-1-methyl-3-(3-oxobutyl)indol-2-one
CID 132567366
1-(3-bromopropyl)-3,3-dimethylindol-2-one
CID 15881759
3-(hydroxymethyl)-1-methyl-3-prop-2-enylindol-2-one
CID 132572568
3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanenitrile
CID 162413977
1-(5-bromopentyl)-3,3-dimethylindol-2-one
CID 80500399
1,3,3,4,4-pentamethylquinolin-2-one
CID 57425073
3-ethyl-1,3-dimethylindol-2-one
CID 14449303
4-[3-(4-cyanophenyl)-1-methyl-2-oxoindol-3-yl]benzonitrile
CID 175909189
3-[(3S)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N,N-dimethylpropanamide
CID 95554037
(1-methyl-2-oxo-3-phenylindol-3-yl)methyl thiocyanate
CID 135035463

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromopropyl)-1-methyl-2-oxoindol-3-yl]acetonitrile?
The IUPAC name of 2-[3-(3-bromopropyl)-1-methyl-2-oxoindol-3-yl]acetonitrile (CID 102324118) is 2-[3-(3-bromopropyl)-1-methyl-2-oxoindol-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-(3-bromopropyl)-1-methyl-2-oxoindol-3-yl]acetonitrile?
The canonical SMILES for 2-[3-(3-bromopropyl)-1-methyl-2-oxoindol-3-yl]acetonitrile is CN1C(=O)C(CC#N)(CCCBr)c2ccccc21.
What is the InChIKey of 2-[3-(3-bromopropyl)-1-methyl-2-oxoindol-3-yl]acetonitrile?
The InChIKey is SCQMKFASIOMWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O/c1-17-12-6-3-2-5-11(12)14(8-10-16,13(17)18)7-4-9-15/h2-3,5-6H,4,7-9H2,1H3.
What are the key properties of 2-[3-(3-bromopropyl)-1-methyl-2-oxoindol-3-yl]acetonitrile?
2-[3-(3-bromopropyl)-1-methyl-2-oxoindol-3-yl]acetonitrile has a molecular weight of 307.19 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromopropyl)-1-methyl-2-oxoindol-3-yl]acetonitrile is sourced from PubChem (CID 102324118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).