propan-2-yl 2-cyano-2-(dibromomethylideneamino)butanoate

C9H12Br2N2O2 — CID 15322948

IUPACpropan-2-yl 2-cyano-2-(dibromomethylideneamino)butanoate
SMILESCCC(C#N)(N=C(Br)Br)C(=O)OC(C)C
InChIInChI=1S/C9H12Br2N2O2/c1-4-9(5-12,13-8(10)11)7(14)15-6(2)3/h6H,4H2,1-3H3
InChIKeyHCCOEEXRLWDIMV-UHFFFAOYSA-N
MW340.02 g/mol
LogP2.76
Rot. Bonds4

About propan-2-yl 2-cyano-2-(dibromomethylideneamino)butanoate

propan-2-yl 2-cyano-2-(dibromomethylideneamino)butanoate (PubChem CID 15322948) has the molecular formula C9H12Br2N2O2 and a molecular weight of 340.02 g/mol. Its IUPAC name is propan-2-yl 2-cyano-2-(dibromomethylideneamino)butanoate.

Molecular Properties

Compound Namepropan-2-yl 2-cyano-2-(dibromomethylideneamino)butanoate
PubChem CID15322948
Molecular FormulaC9H12Br2N2O2
Molecular Weight340.02 g/mol
Exact Mass337.93
IUPAC Namepropan-2-yl 2-cyano-2-(dibromomethylideneamino)butanoate
SMILESCCC(C#N)(N=C(Br)Br)C(=O)OC(C)C
InChIInChI=1S/C9H12Br2N2O2/c1-4-9(5-12,13-8(10)11)7(14)15-6(2)3/h6H,4H2,1-3H3
InChIKeyHCCOEEXRLWDIMV-UHFFFAOYSA-N
XLogP2.76
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.02
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze propan-2-yl 2-cyano-2-(dibromomethylideneamino)butanoate 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 propan-2-yl 2-cyano-2-(dibromomethylideneamino)butanoate?
The IUPAC name of propan-2-yl 2-cyano-2-(dibromomethylideneamino)butanoate (CID 15322948) is propan-2-yl 2-cyano-2-(dibromomethylideneamino)butanoate.
What is the SMILES notation for propan-2-yl 2-cyano-2-(dibromomethylideneamino)butanoate?
The canonical SMILES for propan-2-yl 2-cyano-2-(dibromomethylideneamino)butanoate is CCC(C#N)(N=C(Br)Br)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-cyano-2-(dibromomethylideneamino)butanoate?
The InChIKey is HCCOEEXRLWDIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br2N2O2/c1-4-9(5-12,13-8(10)11)7(14)15-6(2)3/h6H,4H2,1-3H3.
What are the key properties of propan-2-yl 2-cyano-2-(dibromomethylideneamino)butanoate?
propan-2-yl 2-cyano-2-(dibromomethylideneamino)butanoate has a molecular weight of 340.02 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-cyano-2-(dibromomethylideneamino)butanoate is sourced from PubChem (CID 15322948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).