cyanomethyl 2-amino-3,5-dibromobenzoate

C9H6Br2N2O2 — CID 35646034

IUPACcyanomethyl 2-amino-3,5-dibromobenzoate
SMILESN#CCOC(=O)c1cc(Br)cc(Br)c1N
InChIInChI=1S/C9H6Br2N2O2/c10-5-3-6(8(13)7(11)4-5)9(14)15-2-1-12/h3-4H,2,13H2
InChIKeyCFJADRQEMXFQPT-UHFFFAOYSA-N
MW333.97 g/mol
LogP2.47
Rot. Bonds2

About cyanomethyl 2-amino-3,5-dibromobenzoate

cyanomethyl 2-amino-3,5-dibromobenzoate (PubChem CID 35646034) has the molecular formula C9H6Br2N2O2 and a molecular weight of 333.97 g/mol. Its IUPAC name is cyanomethyl 2-amino-3,5-dibromobenzoate.

Molecular Properties

Compound Namecyanomethyl 2-amino-3,5-dibromobenzoate
PubChem CID35646034
Molecular FormulaC9H6Br2N2O2
Molecular Weight333.97 g/mol
Exact Mass331.88
IUPAC Namecyanomethyl 2-amino-3,5-dibromobenzoate
SMILESN#CCOC(=O)c1cc(Br)cc(Br)c1N
InChIInChI=1S/C9H6Br2N2O2/c10-5-3-6(8(13)7(11)4-5)9(14)15-2-1-12/h3-4H,2,13H2
InChIKeyCFJADRQEMXFQPT-UHFFFAOYSA-N
XLogP2.47
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.97
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cyanomethyl 2-amino-3,5-dibromobenzoate 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 cyanomethyl 2-amino-3,5-dibromobenzoate?
The IUPAC name of cyanomethyl 2-amino-3,5-dibromobenzoate (CID 35646034) is cyanomethyl 2-amino-3,5-dibromobenzoate.
What is the SMILES notation for cyanomethyl 2-amino-3,5-dibromobenzoate?
The canonical SMILES for cyanomethyl 2-amino-3,5-dibromobenzoate is N#CCOC(=O)c1cc(Br)cc(Br)c1N.
What is the InChIKey of cyanomethyl 2-amino-3,5-dibromobenzoate?
The InChIKey is CFJADRQEMXFQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2N2O2/c10-5-3-6(8(13)7(11)4-5)9(14)15-2-1-12/h3-4H,2,13H2.
What are the key properties of cyanomethyl 2-amino-3,5-dibromobenzoate?
cyanomethyl 2-amino-3,5-dibromobenzoate has a molecular weight of 333.97 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-amino-3,5-dibromobenzoate is sourced from PubChem (CID 35646034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).