2-(4-bromophenyl)-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile

C13H12BrNO3 — CID 62803661

IUPAC2-(4-bromophenyl)-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)C1COCCO1)c1ccc(Br)cc1
InChIInChI=1S/C13H12BrNO3/c14-10-3-1-9(2-4-10)11(7-15)13(16)12-8-17-5-6-18-12/h1-4,11-12H,5-6,8H2
InChIKeyFHVBYYYVYPUARH-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.04
Rot. Bonds3

About 2-(4-bromophenyl)-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile

2-(4-bromophenyl)-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile (PubChem CID 62803661) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile
PubChem CID62803661
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name2-(4-bromophenyl)-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)C1COCCO1)c1ccc(Br)cc1
InChIInChI=1S/C13H12BrNO3/c14-10-3-1-9(2-4-10)11(7-15)13(16)12-8-17-5-6-18-12/h1-4,11-12H,5-6,8H2
InChIKeyFHVBYYYVYPUARH-UHFFFAOYSA-N
XLogP2.04
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(4-bromophenyl)-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile (CID 62803661) is 2-(4-bromophenyl)-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-bromophenyl)-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(4-bromophenyl)-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile is N#CC(C(=O)C1COCCO1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile?
The InChIKey is FHVBYYYVYPUARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c14-10-3-1-9(2-4-10)11(7-15)13(16)12-8-17-5-6-18-12/h1-4,11-12H,5-6,8H2.
What are the key properties of 2-(4-bromophenyl)-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile?
2-(4-bromophenyl)-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile has a molecular weight of 310.15 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 62803661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).