4-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-2-chlorobenzonitrile

C17H12BrClN2O — CID 156558719

IUPAC4-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-2-chlorobenzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)c2ccc(Br)cc21
InChIInChI=1S/C17H12BrClN2O/c1-17(2)13-7-11(18)4-6-15(13)21(16(17)22)12-5-3-10(9-20)14(19)8-12/h3-8H,1-2H3
InChIKeyGHWRYSLBUKUNFO-UHFFFAOYSA-N
MW375.65 g/mol
LogP4.93
Rot. Bonds1

About 4-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-2-chlorobenzonitrile

4-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-2-chlorobenzonitrile (PubChem CID 156558719) has the molecular formula C17H12BrClN2O and a molecular weight of 375.65 g/mol. Its IUPAC name is 4-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-2-chlorobenzonitrile
PubChem CID156558719
Molecular FormulaC17H12BrClN2O
Molecular Weight375.65 g/mol
Exact Mass373.98
IUPAC Name4-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-2-chlorobenzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)c2ccc(Br)cc21
InChIInChI=1S/C17H12BrClN2O/c1-17(2)13-7-11(18)4-6-15(13)21(16(17)22)12-5-3-10(9-20)14(19)8-12/h3-8H,1-2H3
InChIKeyGHWRYSLBUKUNFO-UHFFFAOYSA-N
XLogP4.93
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.65
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(trifluoromethyl)-4-(3,3,5-trimethyl-2-oxoindol-1-yl)benzonitrile
CID 156558710
2-chloro-4-(4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile
CID 50915198
tert-butyl 4-[5-[1-(3-chloro-4-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]-6-fluoro-2-pyridinyl]piperazine-1-carboxylate
CID 170669642
2-chloro-4-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile
CID 43237080
2-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile
CID 63607098
2-chloro-4-(5-ethyl-3,3-dimethyl-2,4-dioxopyrrolidin-1-yl)benzonitrile
CID 59557016
5-bromo-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile
CID 82707967
2-chloro-4-[5-[(4-cyanophenoxy)methyl]-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl]benzonitrile
CID 121248198
2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide
CID 11496454
5-bromo-2-(2,5-dioxopyrrol-1-yl)benzonitrile
CID 82708719
2-chloro-4-[(6S)-6-methyl-4,7-dioxo-5-azaspiro[2.4]heptan-5-yl]benzonitrile
CID 59556910
5-bromo-1-(hydroxymethyl)-3,3-dimethylindol-2-one
CID 58031734

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-2-chlorobenzonitrile?
The IUPAC name of 4-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-2-chlorobenzonitrile (CID 156558719) is 4-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-2-chlorobenzonitrile.
What is the SMILES notation for 4-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-2-chlorobenzonitrile?
The canonical SMILES for 4-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-2-chlorobenzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)c2ccc(Br)cc21.
What is the InChIKey of 4-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-2-chlorobenzonitrile?
The InChIKey is GHWRYSLBUKUNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN2O/c1-17(2)13-7-11(18)4-6-15(13)21(16(17)22)12-5-3-10(9-20)14(19)8-12/h3-8H,1-2H3.
What are the key properties of 4-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-2-chlorobenzonitrile?
4-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-2-chlorobenzonitrile has a molecular weight of 375.65 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-2-chlorobenzonitrile is sourced from PubChem (CID 156558719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).