(2-bromophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C17H16BrN3O3 — CID 600792

IUPAC(2-bromophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H16BrN3O3/c18-16-4-2-1-3-15(16)17(22)20-11-9-19(10-12-20)13-5-7-14(8-6-13)21(23)24/h1-8H,9-12H2
InChIKeySEDSYALFAKACNY-UHFFFAOYSA-N
MW390.24 g/mol
LogP3.32
Rot. Bonds3

About (2-bromophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

(2-bromophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 600792) has the molecular formula C17H16BrN3O3 and a molecular weight of 390.24 g/mol. Its IUPAC name is (2-bromophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID600792
Molecular FormulaC17H16BrN3O3
Molecular Weight390.24 g/mol
Exact Mass389.04
IUPAC Name(2-bromophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H16BrN3O3/c18-16-4-2-1-3-15(16)17(22)20-11-9-19(10-12-20)13-5-7-14(8-6-13)21(23)24/h1-8H,9-12H2
InChIKeySEDSYALFAKACNY-UHFFFAOYSA-N
XLogP3.32
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-Nitrophenyl)-4-[(4-nitrophenyl)acetyl]piperazine
CID 2837966
1-[4-(4-Nitrophenyl)piperazin-1-yl]-2-phenylethanone
CID 2837888
(4-Benzylpiperazin-1-yl)(3-nitrophenyl)methanone
CID 703911
(3-nitrophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 1376890
2-(4-(4-Nitrophenyl)piperazin-1-yl)-1-phenylethanone
CID 2890514
2-(4-Fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2914629
1-{4-[4-(2-Bromobenzoyl)-1-piperazinyl]-3-fluorophenyl}-1-propanone
CID 545020
3-Bromo-N-[2-(4-nitroanilino)ethyl]benzamide
CID 596395
1-[4-[4-(2-Bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one
CID 613157
2-bromo-N-{2-[(4-nitrophenyl)amino]ethyl}benzamide
CID 2883384
N-[(E)-2-bromo-2-phenyl-1-(piperidine-1-carbonyl)vinyl]-4-nitro-benzamide
CID 3002807
1-[4-(4-Nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 5182451

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 600792) is (2-bromophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is O=C(c1ccccc1Br)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (2-bromophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is SEDSYALFAKACNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3/c18-16-4-2-1-3-15(16)17(22)20-11-9-19(10-12-20)13-5-7-14(8-6-13)21(23)24/h1-8H,9-12H2.
What are the key properties of (2-bromophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
(2-bromophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 390.24 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 600792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).