[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-cyclopropylmethanone

C13H16BrN3O — CID 56812366

IUPAC[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C13H16BrN3O/c14-11-3-4-12(15-9-11)16-5-7-17(8-6-16)13(18)10-1-2-10/h3-4,9-10H,1-2,5-8H2
InChIKeyFEGOSMFEHBNMFD-UHFFFAOYSA-N
MW310.19 g/mol
LogP1.90
Rot. Bonds2

About [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-cyclopropylmethanone

[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-cyclopropylmethanone (PubChem CID 56812366) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-cyclopropylmethanone
PubChem CID56812366
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C13H16BrN3O/c14-11-3-4-12(15-9-11)16-5-7-17(8-6-16)13(18)10-1-2-10/h3-4,9-10H,1-2,5-8H2
InChIKeyFEGOSMFEHBNMFD-UHFFFAOYSA-N
XLogP1.90
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-cyclopropylmethanone (CID 56812366) is [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is FEGOSMFEHBNMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c14-11-3-4-12(15-9-11)16-5-7-17(8-6-16)13(18)10-1-2-10/h3-4,9-10H,1-2,5-8H2.
What are the key properties of [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-cyclopropylmethanone?
[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 310.19 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 56812366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).