(4-hydroxyphenyl) 2-iodo-3-(iodoamino)-2-methylbutanoate

C11H13I2NO3 — CID 129164229

IUPAC(4-hydroxyphenyl) 2-iodo-3-(iodoamino)-2-methylbutanoate
SMILESCC(NI)C(C)(I)C(=O)Oc1ccc(O)cc1
InChIInChI=1S/C11H13I2NO3/c1-7(14-13)11(2,12)10(16)17-9-5-3-8(15)4-6-9/h3-7,14-15H,1-2H3
InChIKeyHJLBYBZLPPEGTE-UHFFFAOYSA-N
MW461.04 g/mol
LogP2.82
Rot. Bonds4

About (4-hydroxyphenyl) 2-iodo-3-(iodoamino)-2-methylbutanoate

(4-hydroxyphenyl) 2-iodo-3-(iodoamino)-2-methylbutanoate (PubChem CID 129164229) has the molecular formula C11H13I2NO3 and a molecular weight of 461.04 g/mol. Its IUPAC name is (4-hydroxyphenyl) 2-iodo-3-(iodoamino)-2-methylbutanoate.

Molecular Properties

Compound Name(4-hydroxyphenyl) 2-iodo-3-(iodoamino)-2-methylbutanoate
PubChem CID129164229
Molecular FormulaC11H13I2NO3
Molecular Weight461.04 g/mol
Exact Mass460.90
IUPAC Name(4-hydroxyphenyl) 2-iodo-3-(iodoamino)-2-methylbutanoate
SMILESCC(NI)C(C)(I)C(=O)Oc1ccc(O)cc1
InChIInChI=1S/C11H13I2NO3/c1-7(14-13)11(2,12)10(16)17-9-5-3-8(15)4-6-9/h3-7,14-15H,1-2H3
InChIKeyHJLBYBZLPPEGTE-UHFFFAOYSA-N
XLogP2.82
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.04
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123932868
(4-hydroxyphenyl) N-tert-butylcarbamate
CID 19747177
(4-hydroxyphenyl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodopropanoate
CID 129145644
(4-hydroxyphenyl) 2-(methylamino)propanoate
CID 77292098
(4-hydroxyphenyl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90910009
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate
CID 101191413
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
(4-hydroxyphenyl) 2,2-diiodoacetate
CID 87220773
[4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate
CID 101006575
(4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 118632879
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) 2-iodo-3-(iodoamino)-2-methylbutanoate?
The IUPAC name of (4-hydroxyphenyl) 2-iodo-3-(iodoamino)-2-methylbutanoate (CID 129164229) is (4-hydroxyphenyl) 2-iodo-3-(iodoamino)-2-methylbutanoate.
What is the SMILES notation for (4-hydroxyphenyl) 2-iodo-3-(iodoamino)-2-methylbutanoate?
The canonical SMILES for (4-hydroxyphenyl) 2-iodo-3-(iodoamino)-2-methylbutanoate is CC(NI)C(C)(I)C(=O)Oc1ccc(O)cc1.
What is the InChIKey of (4-hydroxyphenyl) 2-iodo-3-(iodoamino)-2-methylbutanoate?
The InChIKey is HJLBYBZLPPEGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13I2NO3/c1-7(14-13)11(2,12)10(16)17-9-5-3-8(15)4-6-9/h3-7,14-15H,1-2H3.
What are the key properties of (4-hydroxyphenyl) 2-iodo-3-(iodoamino)-2-methylbutanoate?
(4-hydroxyphenyl) 2-iodo-3-(iodoamino)-2-methylbutanoate has a molecular weight of 461.04 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) 2-iodo-3-(iodoamino)-2-methylbutanoate is sourced from PubChem (CID 129164229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).