[5-bromo-2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid

C11H13BrINO3 — CID 122597827

IUPAC[5-bromo-2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid
SMILESCC(C)(C)Oc1cc(Br)cc(NC(=O)O)c1I
InChIInChI=1S/C11H13BrINO3/c1-11(2,3)17-8-5-6(12)4-7(9(8)13)14-10(15)16/h4-5,14H,1-3H3,(H,15,16)
InChIKeyAOLMPTXPURFCBY-UHFFFAOYSA-N
MW414.04 g/mol
LogP4.32
Rot. Bonds2

About [5-bromo-2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid

[5-bromo-2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid (PubChem CID 122597827) has the molecular formula C11H13BrINO3 and a molecular weight of 414.04 g/mol. Its IUPAC name is [5-bromo-2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid.

Molecular Properties

Compound Name[5-bromo-2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid
PubChem CID122597827
Molecular FormulaC11H13BrINO3
Molecular Weight414.04 g/mol
Exact Mass412.91
IUPAC Name[5-bromo-2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid
SMILESCC(C)(C)Oc1cc(Br)cc(NC(=O)O)c1I
InChIInChI=1S/C11H13BrINO3/c1-11(2,3)17-8-5-6(12)4-7(9(8)13)14-10(15)16/h4-5,14H,1-3H3,(H,15,16)
InChIKeyAOLMPTXPURFCBY-UHFFFAOYSA-N
XLogP4.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.04
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-iodo-5-[(2-methylpropan-2-yl)oxy]-2-nitrophenyl]carbamic acid
CID 22448626
(4-bromo-2,6-diethylphenyl)carbamic acid;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
CID 158343850
3-bromo-5-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 102823596
tert-butyl 2-(5-bromo-2-methylanilino)-2-oxoacetate
CID 115141643
tert-butyl N-(5-bromo-2-methyl-3-nitrophenyl)carbamate
CID 153318180
4-bromo-1-chloro-2-[(2-methylpropan-2-yl)oxy]benzene
CID 162775406
3-amino-N-(5-bromo-2-methylphenyl)-2,2-dimethylpropanamide
CID 115426300
[5-bromo-2-(hydroxymethyl)phenyl]carbamic acid
CID 146422384
1,5-dibromo-2-iodo-3-(trifluoromethoxy)benzene
CID 26599128
5-bromo-2-iodo-3-methylbenzoic acid
CID 51000141
methyl 2-(5-bromo-2-methylphenoxy)-2-methylpropanoate
CID 141293494
(5-bromo-2-iodo-3-methoxyphenyl) trifluoromethanesulfonate
CID 177474316

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid?
The IUPAC name of [5-bromo-2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid (CID 122597827) is [5-bromo-2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid.
What is the SMILES notation for [5-bromo-2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid?
The canonical SMILES for [5-bromo-2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid is CC(C)(C)Oc1cc(Br)cc(NC(=O)O)c1I.
What is the InChIKey of [5-bromo-2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid?
The InChIKey is AOLMPTXPURFCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrINO3/c1-11(2,3)17-8-5-6(12)4-7(9(8)13)14-10(15)16/h4-5,14H,1-3H3,(H,15,16).
What are the key properties of [5-bromo-2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid?
[5-bromo-2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid has a molecular weight of 414.04 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid is sourced from PubChem (CID 122597827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).