methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate

C11H8BrFN2O3 — CID 162719727

IUPACmethyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)c(Br)cc1NC(=O)CC#N
InChIInChI=1S/C11H8BrFN2O3/c1-18-11(17)6-4-8(13)7(12)5-9(6)15-10(16)2-3-14/h4-5H,2H2,1H3,(H,15,16)
InChIKeyPGDJCKDURYNDLK-UHFFFAOYSA-N
MW315.10 g/mol
LogP2.23
Rot. Bonds3

About methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate

methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate (PubChem CID 162719727) has the molecular formula C11H8BrFN2O3 and a molecular weight of 315.10 g/mol. Its IUPAC name is methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate
PubChem CID162719727
Molecular FormulaC11H8BrFN2O3
Molecular Weight315.10 g/mol
Exact Mass313.97
IUPAC Namemethyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)c(Br)cc1NC(=O)CC#N
InChIInChI=1S/C11H8BrFN2O3/c1-18-11(17)6-4-8(13)7(12)5-9(6)15-10(16)2-3-14/h4-5H,2H2,1H3,(H,15,16)
InChIKeyPGDJCKDURYNDLK-UHFFFAOYSA-N
XLogP2.23
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.10
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate 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

N-(5-bromo-4-fluoro-2-methylphenyl)-2-cyanoacetamide
CID 103280880
methyl 6-[(2-cyanoacetyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 168522289
N-(4-bromo-2-cyano-5-fluorophenyl)-2-cyanoacetamide
CID 168523196
methyl 2-[(2-cyanoacetyl)amino]-5-iodo-4-methylbenzoate
CID 168520657
methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate
CID 168520431
methyl 2-[(2-cyanoacetyl)amino]-3-fluorobenzoate
CID 83294015
N-[5-bromo-4-(difluoromethoxy)-2-fluorophenyl]-2-cyanoacetamide
CID 168524155
methyl 2-[(2-cyanoacetyl)amino]-5-fluoro-3-methoxybenzoate
CID 168523640
methyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate
CID 168521900
N-(2-bromo-5-fluorophenyl)-2-cyanoacetamide
CID 83317310
N-(3-bromo-4-fluorophenyl)-2-cyanoacetamide
CID 104778645
methyl 4-bromo-5-fluoro-2-hydroxybenzoate
CID 66887268

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate?
The IUPAC name of methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate (CID 162719727) is methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate.
What is the SMILES notation for methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate?
The canonical SMILES for methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate is COC(=O)c1cc(F)c(Br)cc1NC(=O)CC#N.
What is the InChIKey of methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate?
The InChIKey is PGDJCKDURYNDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O3/c1-18-11(17)6-4-8(13)7(12)5-9(6)15-10(16)2-3-14/h4-5H,2H2,1H3,(H,15,16).
What are the key properties of methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate?
methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate has a molecular weight of 315.10 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate is sourced from PubChem (CID 162719727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).