2-amino-3-bromoprop-1-ene-1,1,3-tricarbonitrile

C6H3BrN4 — CID 11195191

IUPAC2-amino-3-bromoprop-1-ene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(N)C(Br)C#N
InChIInChI=1S/C6H3BrN4/c7-5(3-10)6(11)4(1-8)2-9/h5H,11H2
InChIKeyMMIJDAROUZCRFP-UHFFFAOYSA-N
MW211.02 g/mol
LogP0.53
Rot. Bonds1

About 2-amino-3-bromoprop-1-ene-1,1,3-tricarbonitrile

2-amino-3-bromoprop-1-ene-1,1,3-tricarbonitrile (PubChem CID 11195191) has the molecular formula C6H3BrN4 and a molecular weight of 211.02 g/mol. Its IUPAC name is 2-amino-3-bromoprop-1-ene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-3-bromoprop-1-ene-1,1,3-tricarbonitrile
PubChem CID11195191
Molecular FormulaC6H3BrN4
Molecular Weight211.02 g/mol
Exact Mass209.95
IUPAC Name2-amino-3-bromoprop-1-ene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(N)C(Br)C#N
InChIInChI=1S/C6H3BrN4/c7-5(3-10)6(11)4(1-8)2-9/h5H,11H2
InChIKeyMMIJDAROUZCRFP-UHFFFAOYSA-N
XLogP0.53
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.02
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-amino-3-bromoprop-1-ene-1,1,3-tricarbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-bromoprop-1-ene-1,1,3-tricarbonitrile?
The IUPAC name of 2-amino-3-bromoprop-1-ene-1,1,3-tricarbonitrile (CID 11195191) is 2-amino-3-bromoprop-1-ene-1,1,3-tricarbonitrile.
What is the SMILES notation for 2-amino-3-bromoprop-1-ene-1,1,3-tricarbonitrile?
The canonical SMILES for 2-amino-3-bromoprop-1-ene-1,1,3-tricarbonitrile is N#CC(C#N)=C(N)C(Br)C#N.
What is the InChIKey of 2-amino-3-bromoprop-1-ene-1,1,3-tricarbonitrile?
The InChIKey is MMIJDAROUZCRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN4/c7-5(3-10)6(11)4(1-8)2-9/h5H,11H2.
What are the key properties of 2-amino-3-bromoprop-1-ene-1,1,3-tricarbonitrile?
2-amino-3-bromoprop-1-ene-1,1,3-tricarbonitrile has a molecular weight of 211.02 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-bromoprop-1-ene-1,1,3-tricarbonitrile is sourced from PubChem (CID 11195191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).