3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C12H12I2NO4- — CID 140821715

IUPAC3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1c(I)cc(I)cc1C(=O)[O-]
InChIInChI=1S/C12H13I2NO4/c1-12(2,3)19-11(18)15-9-7(10(16)17)4-6(13)5-8(9)14/h4-5H,1-3H3,(H,15,18)(H,16,17)/p-1
InChIKeyDDQGAVPNZCMDAI-UHFFFAOYSA-M
MW488.04 g/mol
LogP2.61
Rot. Bonds2

About 3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 140821715) has the molecular formula C12H12I2NO4- and a molecular weight of 488.04 g/mol. Its IUPAC name is 3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID140821715
Molecular FormulaC12H12I2NO4-
Molecular Weight488.04 g/mol
Exact Mass487.89
IUPAC Name3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1c(I)cc(I)cc1C(=O)[O-]
InChIInChI=1S/C12H13I2NO4/c1-12(2,3)19-11(18)15-9-7(10(16)17)4-6(13)5-8(9)14/h4-5H,1-3H3,(H,15,18)(H,16,17)/p-1
InChIKeyDDQGAVPNZCMDAI-UHFFFAOYSA-M
XLogP2.61
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.04
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-2,3,5,6-tetrafluorobenzoic acid
CID 153468007
3,5-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 7022994
(2,4,6-triiodophenyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 146365900
3,5-diiodo-2-methoxybenzoate
CID 21272597
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate
CID 146366055
tert-butyl N-(4-amino-3,5-diiodophenyl)carbamate
CID 15273422
tert-butyl N-[4-iodo-2-(methylcarbamoyl)phenyl]carbamate
CID 176806470
tert-butyl N-(3-iodo-5-nitrophenyl)carbamate
CID 66545168
3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 6951350
tert-butyl N-(2-iodo-5-methylphenyl)carbamate
CID 121003345
3-(2-acetamido-3,5-diiodobenzoyl)oxy-2,2-difluoropropanoate
CID 162452270
4-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-sulfinate
CID 70940194

Frequently Asked Questions

What is the IUPAC name of 3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of 3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 140821715) is 3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for 3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for 3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(C)(C)OC(=O)Nc1c(I)cc(I)cc1C(=O)[O-].
What is the InChIKey of 3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is DDQGAVPNZCMDAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13I2NO4/c1-12(2,3)19-11(18)15-9-7(10(16)17)4-6(13)5-8(9)14/h4-5H,1-3H3,(H,15,18)(H,16,17)/p-1.
What are the key properties of 3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 488.04 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 140821715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).