2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid

C13H16BrN3O4 — CID 114382038

IUPAC2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16BrN3O4/c14-11-2-1-10(12(7-11)17(20)21)8-15-3-5-16(6-4-15)9-13(18)19/h1-2,7H,3-6,8-9H2,(H,18,19)
InChIKeyLQBCTIZSUHEKCD-UHFFFAOYSA-N
MW358.19 g/mol
LogP1.56
Rot. Bonds5

About 2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid

2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid (PubChem CID 114382038) has the molecular formula C13H16BrN3O4 and a molecular weight of 358.19 g/mol. Its IUPAC name is 2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid
PubChem CID114382038
Molecular FormulaC13H16BrN3O4
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16BrN3O4/c14-11-2-1-10(12(7-11)17(20)21)8-15-3-5-16(6-4-15)9-13(18)19/h1-2,7H,3-6,8-9H2,(H,18,19)
InChIKeyLQBCTIZSUHEKCD-UHFFFAOYSA-N
XLogP1.56
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one
CID 114381606
2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62822748
2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 107350091
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]acetic acid
CID 114380683
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684
4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride
CID 68980738
1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpiperazine
CID 114382202
3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride
CID 174766301
1-[(4-bromo-2-nitrophenyl)methyl]piperazine-2-carboxylic acid
CID 114382220
1-[(4-bromo-2-nitrophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 114382098
4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid
CID 114385557
1-[(3-bromophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 1358710

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid (CID 114382038) is 2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(Cc2ccc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid?
The InChIKey is LQBCTIZSUHEKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O4/c14-11-2-1-10(12(7-11)17(20)21)8-15-3-5-16(6-4-15)9-13(18)19/h1-2,7H,3-6,8-9H2,(H,18,19).
What are the key properties of 2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid?
2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid has a molecular weight of 358.19 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 114382038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).