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

C17H20BrNO — CID 107179053

IUPAC2-(3-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile
SMILESCC1(C)CCCCC1C(=O)C(C#N)c1cccc(Br)c1
InChIInChI=1S/C17H20BrNO/c1-17(2)9-4-3-8-15(17)16(20)14(11-19)12-6-5-7-13(18)10-12/h5-7,10,14-15H,3-4,8-9H2,1-2H3
InChIKeyFKCBEAJVYVXTPD-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.84
Rot. Bonds3

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

2-(3-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile (PubChem CID 107179053) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile
PubChem CID107179053
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name2-(3-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile
SMILESCC1(C)CCCCC1C(=O)C(C#N)c1cccc(Br)c1
InChIInChI=1S/C17H20BrNO/c1-17(2)9-4-3-8-15(17)16(20)14(11-19)12-6-5-7-13(18)10-12/h5-7,10,14-15H,3-4,8-9H2,1-2H3
InChIKeyFKCBEAJVYVXTPD-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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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile?
The IUPAC name of 2-(3-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile (CID 107179053) is 2-(3-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile is CC1(C)CCCCC1C(=O)C(C#N)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile?
The InChIKey is FKCBEAJVYVXTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-17(2)9-4-3-8-15(17)16(20)14(11-19)12-6-5-7-13(18)10-12/h5-7,10,14-15H,3-4,8-9H2,1-2H3.
What are the key properties of 2-(3-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile?
2-(3-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-(3-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile is sourced from PubChem (CID 107179053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).