4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde

C12H14BrN3O4 — CID 155146931

IUPAC4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde
SMILESCOc1cc(N2CCN(C=O)CC2)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H14BrN3O4/c1-20-12-7-10(11(16(18)19)6-9(12)13)15-4-2-14(8-17)3-5-15/h6-8H,2-5H2,1H3
InChIKeyIGKZEMWTBYUOTB-UHFFFAOYSA-N
MW344.17 g/mol
LogP1.64
Rot. Bonds4

About 4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde

4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde (PubChem CID 155146931) has the molecular formula C12H14BrN3O4 and a molecular weight of 344.17 g/mol. Its IUPAC name is 4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde
PubChem CID155146931
Molecular FormulaC12H14BrN3O4
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Name4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde
SMILESCOc1cc(N2CCN(C=O)CC2)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H14BrN3O4/c1-20-12-7-10(11(16(18)19)6-9(12)13)15-4-2-14(8-17)3-5-15/h6-8H,2-5H2,1H3
InChIKeyIGKZEMWTBYUOTB-UHFFFAOYSA-N
XLogP1.64
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine
CID 169490477
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
4-amino-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-one
CID 168699533
1-(4-bromo-5-butoxy-2-nitrophenyl)pyrrolidine
CID 168512257
2-(4-bromo-5-methoxy-2-nitrophenyl)acetaldehyde
CID 172609381
1-bromo-4-chloro-2-methoxy-5-nitrobenzene
CID 126419830
7-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane
CID 154588578
1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717371
1-[(2S)-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 126667087
2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]benzonitrile
CID 133360839
2-(5-bromo-4-methoxy-2-nitrophenyl)benzaldehyde
CID 175450358
4-methoxy-1-(5-methoxy-4-methyl-2-nitrophenyl)piperidine
CID 122141995

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde (CID 155146931) is 4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde is COc1cc(N2CCN(C=O)CC2)c([N+](=O)[O-])cc1Br.
What is the InChIKey of 4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde?
The InChIKey is IGKZEMWTBYUOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O4/c1-20-12-7-10(11(16(18)19)6-9(12)13)15-4-2-14(8-17)3-5-15/h6-8H,2-5H2,1H3.
What are the key properties of 4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde?
4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde has a molecular weight of 344.17 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 155146931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).