(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-methylaniline

C32H40Br4Cl2N4O9 — CID 162172591

IUPAC(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-methylaniline
SMILESC[C@](O)(CBr)C(=O)Cl.C[C@](O)(CBr)C(=O)Cl.C[C@](O)(CBr)C(=O)O.[C-]#[N+]c1ccc(N)cc1C.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)CBr)cc1C
InChIInChI=1S/C12H13BrN2O2.C8H8N2.2C4H6BrClO2.C4H7BrO3/c1-8-6-9(4-5-10(8)14-3)15-11(16)12(2,17)7-13;1-6-5-7(9)3-4-8(6)10-2;3*1-4(8,2-5)3(6)7/h4-6,17H,7H2,1-2H3,(H,15,16);3-5H,9H2,1H3;2*8H,2H2,1H3;8H,2H2,1H3,(H,6,7)/t12-;;3*4-/m0.000/s1
InChIKeyZNZGFHDQCOQDNB-OXRSCWIFSA-N
MW1015.21 g/mol
LogP6.77
Rot. Bonds9

About (2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-methylaniline

(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-methylaniline (PubChem CID 162172591) has the molecular formula C32H40Br4Cl2N4O9 and a molecular weight of 1015.21 g/mol. Its IUPAC name is (2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-methylaniline.

Molecular Properties

Compound Name(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-methylaniline
PubChem CID162172591
Molecular FormulaC32H40Br4Cl2N4O9
Molecular Weight1015.21 g/mol
Exact Mass1009.89
IUPAC Name(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-methylaniline
SMILESC[C@](O)(CBr)C(=O)Cl.C[C@](O)(CBr)C(=O)Cl.C[C@](O)(CBr)C(=O)O.[C-]#[N+]c1ccc(N)cc1C.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)CBr)cc1C
InChIInChI=1S/C12H13BrN2O2.C8H8N2.2C4H6BrClO2.C4H7BrO3/c1-8-6-9(4-5-10(8)14-3)15-11(16)12(2,17)7-13;1-6-5-7(9)3-4-8(6)10-2;3*1-4(8,2-5)3(6)7/h4-6,17H,7H2,1-2H3,(H,15,16);3-5H,9H2,1H3;2*8H,2H2,1H3;8H,2H2,1H3,(H,6,7)/t12-;;3*4-/m0.000/s1
InChIKeyZNZGFHDQCOQDNB-OXRSCWIFSA-N
XLogP6.77
TPSA216.20 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.21
LogP ≤ 56.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-methylaniline with MolForge

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Related Compounds

(2R)-3-bromo-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-(trifluoromethyl)aniline;methane
CID 157086431
(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-(113C)methylidyne(15N)azaniumyl-3-(trifluoromethyl)phenyl]propanamide
CID 59140696
(2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide
CID 157266383
(2R)-3-bromo-N-(4-chloro-3-methylphenyl)-2-hydroxy-2-methylpropanamide
CID 58619258
3-(benzenesulfinyl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide
CID 163515768
dipotassium;(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;4-fluorophenol;(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;hydride;oxido formate
CID 159898600
7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid
CID 159422757
(2S)-3-(5,6-difluoro-3H-indol-2-yl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide
CID 158224368
dipotassium;(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;4-chloro-3-fluorophenol;(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;hydride;iodo thiohypoiodite;oxido formate
CID 158936788
(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methylbutanamide;methane
CID 160756711
(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
CID 158001861
(2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 59140709

Frequently Asked Questions

What is the IUPAC name of (2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-methylaniline?
The IUPAC name of (2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-methylaniline (CID 162172591) is (2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-methylaniline.
What is the SMILES notation for (2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-methylaniline?
The canonical SMILES for (2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-methylaniline is C[C@](O)(CBr)C(=O)Cl.C[C@](O)(CBr)C(=O)Cl.C[C@](O)(CBr)C(=O)O.[C-]#[N+]c1ccc(N)cc1C.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)CBr)cc1C.
What is the InChIKey of (2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-methylaniline?
The InChIKey is ZNZGFHDQCOQDNB-OXRSCWIFSA-N. The full InChI is InChI=1S/C12H13BrN2O2.C8H8N2.2C4H6BrClO2.C4H7BrO3/c1-8-6-9(4-5-10(8)14-3)15-11(16)12(2,17)7-13;1-6-5-7(9)3-4-8(6)10-2;3*1-4(8,2-5)3(6)7/h4-6,17H,7H2,1-2H3,(H,15,16);3-5H,9H2,1H3;2*8H,2H2,1H3;8H,2H2,1H3,(H,6,7)/t12-;;3*4-/m0.000/s1.
What are the key properties of (2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-methylaniline?
(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-methylaniline has a molecular weight of 1015.21 g/mol, XLogP of 6.77, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-methylaniline is sourced from PubChem (CID 162172591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).