2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile

C14H18BrN3O2 — CID 71975374

IUPAC2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)N1CCN(C(=O)c2occc2Br)CC1
InChIInChI=1S/C14H18BrN3O2/c1-10(2)12(9-16)17-4-6-18(7-5-17)14(19)13-11(15)3-8-20-13/h3,8,10,12H,4-7H2,1-2H3
InChIKeyDBLRSIAXIQHURG-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.35
Rot. Bonds3

About 2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile

2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile (PubChem CID 71975374) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
PubChem CID71975374
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)N1CCN(C(=O)c2occc2Br)CC1
InChIInChI=1S/C14H18BrN3O2/c1-10(2)12(9-16)17-4-6-18(7-5-17)14(19)13-11(15)3-8-20-13/h3,8,10,12H,4-7H2,1-2H3
InChIKeyDBLRSIAXIQHURG-UHFFFAOYSA-N
XLogP2.35
TPSA60.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile?
The IUPAC name of 2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile (CID 71975374) is 2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile?
The canonical SMILES for 2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile is CC(C)C(C#N)N1CCN(C(=O)c2occc2Br)CC1.
What is the InChIKey of 2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile?
The InChIKey is DBLRSIAXIQHURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-10(2)12(9-16)17-4-6-18(7-5-17)14(19)13-11(15)3-8-20-13/h3,8,10,12H,4-7H2,1-2H3.
What are the key properties of 2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile?
2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile has a molecular weight of 340.22 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 71975374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).