4-(3-amino-4-bromobenzoyl)piperazine-1-carbaldehyde

C12H14BrN3O2 — CID 39451903

IUPAC4-(3-amino-4-bromobenzoyl)piperazine-1-carbaldehyde
SMILESNc1cc(C(=O)N2CCN(C=O)CC2)ccc1Br
InChIInChI=1S/C12H14BrN3O2/c13-10-2-1-9(7-11(10)14)12(18)16-5-3-15(8-17)4-6-16/h1-2,7-8H,3-6,14H2
InChIKeyCLFFYBCXVSKUCW-UHFFFAOYSA-N
MW312.17 g/mol
LogP0.95
Rot. Bonds2

About 4-(3-amino-4-bromobenzoyl)piperazine-1-carbaldehyde

4-(3-amino-4-bromobenzoyl)piperazine-1-carbaldehyde (PubChem CID 39451903) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 4-(3-amino-4-bromobenzoyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(3-amino-4-bromobenzoyl)piperazine-1-carbaldehyde
PubChem CID39451903
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name4-(3-amino-4-bromobenzoyl)piperazine-1-carbaldehyde
SMILESNc1cc(C(=O)N2CCN(C=O)CC2)ccc1Br
InChIInChI=1S/C12H14BrN3O2/c13-10-2-1-9(7-11(10)14)12(18)16-5-3-15(8-17)4-6-16/h1-2,7-8H,3-6,14H2
InChIKeyCLFFYBCXVSKUCW-UHFFFAOYSA-N
XLogP0.95
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-amino-3-methylbenzoyl)piperazine-1-carbaldehyde
CID 28748690
methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate
CID 61139319
(3-amino-4-bromophenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone
CID 62935978
(3-amino-4-bromophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 61092791
4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109044219
(3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103355028
(3-amino-4-bromophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 62884852
4-(4-fluorobenzoyl)piperazine-1-carbaldehyde
CID 2876745
4-(4-iodobenzoyl)piperazine-1-carbaldehyde
CID 875264
(3-amino-4-bromophenyl)-[4-(diethylamino)piperidin-1-yl]methanone
CID 61115958
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-amino-4-bromophenyl)methanone
CID 115558697
(4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone
CID 54850336

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-bromobenzoyl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(3-amino-4-bromobenzoyl)piperazine-1-carbaldehyde (CID 39451903) is 4-(3-amino-4-bromobenzoyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(3-amino-4-bromobenzoyl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(3-amino-4-bromobenzoyl)piperazine-1-carbaldehyde is Nc1cc(C(=O)N2CCN(C=O)CC2)ccc1Br.
What is the InChIKey of 4-(3-amino-4-bromobenzoyl)piperazine-1-carbaldehyde?
The InChIKey is CLFFYBCXVSKUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c13-10-2-1-9(7-11(10)14)12(18)16-5-3-15(8-17)4-6-16/h1-2,7-8H,3-6,14H2.
What are the key properties of 4-(3-amino-4-bromobenzoyl)piperazine-1-carbaldehyde?
4-(3-amino-4-bromobenzoyl)piperazine-1-carbaldehyde has a molecular weight of 312.17 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-bromobenzoyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 39451903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).