methyl 5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-2-cyanobenzoate

C13H13BrN2O4 — CID 68958667

IUPACmethyl 5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-2-cyanobenzoate
SMILESCOC(=O)c1cc(NC(=O)C(C)(O)CBr)ccc1C#N
InChIInChI=1S/C13H13BrN2O4/c1-13(19,7-14)12(18)16-9-4-3-8(6-15)10(5-9)11(17)20-2/h3-5,19H,7H2,1-2H3,(H,16,18)
InChIKeyCAAYCXLOUDCASO-UHFFFAOYSA-N
MW341.16 g/mol
LogP1.43
Rot. Bonds4

About methyl 5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-2-cyanobenzoate

methyl 5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-2-cyanobenzoate (PubChem CID 68958667) has the molecular formula C13H13BrN2O4 and a molecular weight of 341.16 g/mol. Its IUPAC name is methyl 5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-2-cyanobenzoate.

Molecular Properties

Compound Namemethyl 5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-2-cyanobenzoate
PubChem CID68958667
Molecular FormulaC13H13BrN2O4
Molecular Weight341.16 g/mol
Exact Mass340.01
IUPAC Namemethyl 5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-2-cyanobenzoate
SMILESCOC(=O)c1cc(NC(=O)C(C)(O)CBr)ccc1C#N
InChIInChI=1S/C13H13BrN2O4/c1-13(19,7-14)12(18)16-9-4-3-8(6-15)10(5-9)11(17)20-2/h3-5,19H,7H2,1-2H3,(H,16,18)
InChIKeyCAAYCXLOUDCASO-UHFFFAOYSA-N
XLogP1.43
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-bromo-N-(4-cyano-3-methoxyphenyl)-2-hydroxy-2-methylpropanamide
CID 167451822
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
(2R)-3-bromo-N-(4-chloro-3-methylphenyl)-2-hydroxy-2-methylpropanamide
CID 58619258
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
methyl 4-[[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]amino]-2-fluorobenzoate
CID 155928663
(2S)-N-(4-cyano-3-iodophenyl)-2-hydroxy-3-(4-iodophenoxy)-2-methylpropanamide
CID 11786138
3-(4-acetamidophenoxy)-N-(4-cyano-3-iodophenyl)-2-hydroxy-2-methylpropanamide
CID 143036854
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,2-dimethylpropanamide
CID 100751118
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-ethylphenoxy)-2-hydroxy-2-methylpropanamide
CID 166112142
3-(3,4-dicyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 107792663
(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide
CID 166441361
methyl 5-(3-chloropropanoyl)-2-cyanobenzoate
CID 134649390

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-2-cyanobenzoate?
The IUPAC name of methyl 5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-2-cyanobenzoate (CID 68958667) is methyl 5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-2-cyanobenzoate.
What is the SMILES notation for methyl 5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-2-cyanobenzoate?
The canonical SMILES for methyl 5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-2-cyanobenzoate is COC(=O)c1cc(NC(=O)C(C)(O)CBr)ccc1C#N.
What is the InChIKey of methyl 5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-2-cyanobenzoate?
The InChIKey is CAAYCXLOUDCASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4/c1-13(19,7-14)12(18)16-9-4-3-8(6-15)10(5-9)11(17)20-2/h3-5,19H,7H2,1-2H3,(H,16,18).
What are the key properties of methyl 5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-2-cyanobenzoate?
methyl 5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-2-cyanobenzoate has a molecular weight of 341.16 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-2-cyanobenzoate is sourced from PubChem (CID 68958667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).