1-(5-bromo-2-nitrophenyl)-4-but-3-ynylpiperazine

C14H16BrN3O2 — CID 133453624

IUPAC1-(5-bromo-2-nitrophenyl)-4-but-3-ynylpiperazine
SMILESC#CCCN1CCN(c2cc(Br)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H16BrN3O2/c1-2-3-6-16-7-9-17(10-8-16)14-11-12(15)4-5-13(14)18(19)20/h1,4-5,11H,3,6-10H2
InChIKeyATCADYSBHBVVSH-UHFFFAOYSA-N
MW338.20 g/mol
LogP2.50
Rot. Bonds4

About 1-(5-bromo-2-nitrophenyl)-4-but-3-ynylpiperazine

1-(5-bromo-2-nitrophenyl)-4-but-3-ynylpiperazine (PubChem CID 133453624) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.20 g/mol. Its IUPAC name is 1-(5-bromo-2-nitrophenyl)-4-but-3-ynylpiperazine.

Molecular Properties

Compound Name1-(5-bromo-2-nitrophenyl)-4-but-3-ynylpiperazine
PubChem CID133453624
Molecular FormulaC14H16BrN3O2
Molecular Weight338.20 g/mol
Exact Mass337.04
IUPAC Name1-(5-bromo-2-nitrophenyl)-4-but-3-ynylpiperazine
SMILESC#CCCN1CCN(c2cc(Br)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H16BrN3O2/c1-2-3-6-16-7-9-17(10-8-16)14-11-12(15)4-5-13(14)18(19)20/h1,4-5,11H,3,6-10H2
InChIKeyATCADYSBHBVVSH-UHFFFAOYSA-N
XLogP2.50
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(5-bromo-2-nitrophenyl)morpholine
CID 71651965
1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine
CID 47464030
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 60598827
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133453751
1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 65343117
2-[4-(5-bromo-2-nitrophenyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 133455498
3-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]propanenitrile
CID 2915650
6-bromo-4-(4-but-3-ynylpiperazin-1-yl)quinazoline
CID 86946151
1-(4-methyl-2-nitrophenyl)-4-prop-2-ynylpiperazine
CID 133389129
[4-(4-but-3-ynylpiperazin-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
CID 133453671
5-[4-(5-bromo-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
CID 133368332
1-(2-methoxyethyl)-4-(2-nitro-5-propan-2-ylphenyl)piperazine
CID 168729115

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-nitrophenyl)-4-but-3-ynylpiperazine?
The IUPAC name of 1-(5-bromo-2-nitrophenyl)-4-but-3-ynylpiperazine (CID 133453624) is 1-(5-bromo-2-nitrophenyl)-4-but-3-ynylpiperazine.
What is the SMILES notation for 1-(5-bromo-2-nitrophenyl)-4-but-3-ynylpiperazine?
The canonical SMILES for 1-(5-bromo-2-nitrophenyl)-4-but-3-ynylpiperazine is C#CCCN1CCN(c2cc(Br)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(5-bromo-2-nitrophenyl)-4-but-3-ynylpiperazine?
The InChIKey is ATCADYSBHBVVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-2-3-6-16-7-9-17(10-8-16)14-11-12(15)4-5-13(14)18(19)20/h1,4-5,11H,3,6-10H2.
What are the key properties of 1-(5-bromo-2-nitrophenyl)-4-but-3-ynylpiperazine?
1-(5-bromo-2-nitrophenyl)-4-but-3-ynylpiperazine has a molecular weight of 338.20 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-nitrophenyl)-4-but-3-ynylpiperazine is sourced from PubChem (CID 133453624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).