2-(2-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile

C17H20BrNO — CID 107179085

IUPAC2-(2-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile
SMILESCC1(C)CCCCC1C(=O)C(C#N)c1ccccc1Br
InChIInChI=1S/C17H20BrNO/c1-17(2)10-6-5-8-14(17)16(20)13(11-19)12-7-3-4-9-15(12)18/h3-4,7,9,13-14H,5-6,8,10H2,1-2H3
InChIKeyCCNNYDOACXKIQS-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.84
Rot. Bonds3

About 2-(2-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile

2-(2-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile (PubChem CID 107179085) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 2-(2-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(2-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile
PubChem CID107179085
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name2-(2-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile
SMILESCC1(C)CCCCC1C(=O)C(C#N)c1ccccc1Br
InChIInChI=1S/C17H20BrNO/c1-17(2)10-6-5-8-14(17)16(20)13(11-19)12-7-3-4-9-15(12)18/h3-4,7,9,13-14H,5-6,8,10H2,1-2H3
InChIKeyCCNNYDOACXKIQS-UHFFFAOYSA-N
XLogP4.84
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile
CID 107179053
2-(2-chloro-6-fluorophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile
CID 107179016
2-(2-chlorophenyl)-3-(2,2-dimethylcyclopropyl)-3-oxopropanenitrile
CID 107001679
3-cyclooctyl-2-(2-methylphenyl)-3-oxopropanenitrile
CID 65018476
methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
CID 97049195
3-bromo-2-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid
CID 107175448
N-(2-cyanophenyl)-2,2-dimethylcyclohexane-1-carboxamide
CID 107178518
(2,2-dimethylcyclohexyl)-(2-methylphenyl)methanone
CID 107186637
N-[2-(1-aminoethyl)phenyl]-2,2-dimethylcyclohexane-1-carboxamide
CID 107176027
2-(2-bromophenyl)-4,4-dimethyl-3-oxohexanenitrile
CID 55118131
2-(2-bromophenyl)-3-oxo-5-phenylpentanenitrile
CID 62830847
(2,2-dimethylcyclohexyl)-(2-methoxyphenyl)methanol
CID 107191971

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile?
The IUPAC name of 2-(2-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile (CID 107179085) is 2-(2-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(2-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(2-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile is CC1(C)CCCCC1C(=O)C(C#N)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile?
The InChIKey is CCNNYDOACXKIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-17(2)10-6-5-8-14(17)16(20)13(11-19)12-7-3-4-9-15(12)18/h3-4,7,9,13-14H,5-6,8,10H2,1-2H3.
What are the key properties of 2-(2-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile?
2-(2-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile has a molecular weight of 334.26 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile is sourced from PubChem (CID 107179085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).