2-bromoacetic acid;diiminoazanium

C2H5BrN3O2+ — CID 174970597

IUPAC2-bromoacetic acid;diiminoazanium
SMILESN=[N+]=N.O=C(O)CBr
InChIInChI=1S/C2H3BrO2.H2N3/c3-1-2(4)5;1-3-2/h1H2,(H,4,5);1-2H/q;+1
InChIKeyILUYSZRDYJEEEG-UHFFFAOYSA-N
MW182.98 g/mol
LogP0.58
Rot. Bonds1

About 2-bromoacetic acid;diiminoazanium

2-bromoacetic acid;diiminoazanium (PubChem CID 174970597) has the molecular formula C2H5BrN3O2+ and a molecular weight of 182.98 g/mol. Its IUPAC name is 2-bromoacetic acid;diiminoazanium.

Molecular Properties

Compound Name2-bromoacetic acid;diiminoazanium
PubChem CID174970597
Molecular FormulaC2H5BrN3O2+
Molecular Weight182.98 g/mol
Exact Mass181.96
IUPAC Name2-bromoacetic acid;diiminoazanium
SMILESN=[N+]=N.O=C(O)CBr
InChIInChI=1S/C2H3BrO2.H2N3/c3-1-2(4)5;1-3-2/h1H2,(H,4,5);1-2H/q;+1
InChIKeyILUYSZRDYJEEEG-UHFFFAOYSA-N
XLogP0.58
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.98
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-bromoacetic acid;diiminoazanium 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

2-bromoacetic acid;copper
CID 174520867
2-bromoacetic acid;phosphane
CID 158895914
2-bromoacetic acid;2-iodoacetic acid
CID 87504398
sodium;2-bromoacetic acid;hydride
CID 174313027
potassium;2-bromoacetic acid;hydride
CID 174303508
lithium;2-bromoacetic acid;2-methylpropane
CID 158159947
2-bromoacetic acid;hexane-1,6-diol
CID 175210517
CID 87968358
CID 87968358
diiminoazanium;hexanoic acid
CID 175307677
2-bromoacetic acid;2-bromobutanoic acid
CID 161356058
3-bromo-2-oxo(113C)propanoic acid
CID 71309298
2-bromoacetic acid;undecan-1-ol
CID 175205169

Frequently Asked Questions

What is the IUPAC name of 2-bromoacetic acid;diiminoazanium?
The IUPAC name of 2-bromoacetic acid;diiminoazanium (CID 174970597) is 2-bromoacetic acid;diiminoazanium.
What is the SMILES notation for 2-bromoacetic acid;diiminoazanium?
The canonical SMILES for 2-bromoacetic acid;diiminoazanium is N=[N+]=N.O=C(O)CBr.
What is the InChIKey of 2-bromoacetic acid;diiminoazanium?
The InChIKey is ILUYSZRDYJEEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3BrO2.H2N3/c3-1-2(4)5;1-3-2/h1H2,(H,4,5);1-2H/q;+1.
What are the key properties of 2-bromoacetic acid;diiminoazanium?
2-bromoacetic acid;diiminoazanium has a molecular weight of 182.98 g/mol, XLogP of 0.58, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoacetic acid;diiminoazanium is sourced from PubChem (CID 174970597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).