2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile

C14H14BrNO2 — CID 55131018

IUPAC2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)C1CCOCC1)c1cccc(Br)c1
InChIInChI=1S/C14H14BrNO2/c15-12-3-1-2-11(8-12)13(9-16)14(17)10-4-6-18-7-5-10/h1-3,8,10,13H,4-7H2
InChIKeyOPIDWNJIRLEHSC-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.05
Rot. Bonds3

About 2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile

2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile (PubChem CID 55131018) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
PubChem CID55131018
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)C1CCOCC1)c1cccc(Br)c1
InChIInChI=1S/C14H14BrNO2/c15-12-3-1-2-11(8-12)13(9-16)14(17)10-4-6-18-7-5-10/h1-3,8,10,13H,4-7H2
InChIKeyOPIDWNJIRLEHSC-UHFFFAOYSA-N
XLogP3.05
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile
CID 64905786
2-(4-chlorophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
CID 62905150
(2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile
CID 93260173
(2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile
CID 94254516
2-(4-methoxyphenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
CID 55130827
2-(3-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile
CID 107179053
(3-bromophenyl)-(oxan-4-yl)methanone
CID 63934842
2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43560768
methyl 2-(3-bromophenyl)-2-cyanoacetate
CID 79017218
3-cyclohexyl-3-oxo-2-phenylpropanenitrile
CID 43156648
(3-bromophenyl)-(oxan-4-yl)methanamine
CID 63934860
2-(3-bromophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile
CID 43560690

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile (CID 55131018) is 2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile is N#CC(C(=O)C1CCOCC1)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile?
The InChIKey is OPIDWNJIRLEHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c15-12-3-1-2-11(8-12)13(9-16)14(17)10-4-6-18-7-5-10/h1-3,8,10,13H,4-7H2.
What are the key properties of 2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile?
2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile has a molecular weight of 308.18 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile is sourced from PubChem (CID 55131018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).