2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid

C13H17IN2O3 — CID 63111409

IUPAC2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid
SMILESCC(C)(C)CNC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C13H17IN2O3/c1-13(2,3)7-15-12(19)16-10-5-4-8(14)6-9(10)11(17)18/h4-6H,7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyHPUHECMNYGKLDK-UHFFFAOYSA-N
MW376.19 g/mol
LogP3.16
Rot. Bonds3

About 2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid

2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid (PubChem CID 63111409) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is 2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid
PubChem CID63111409
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC Name2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid
SMILESCC(C)(C)CNC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C13H17IN2O3/c1-13(2,3)7-15-12(19)16-10-5-4-8(14)6-9(10)11(17)18/h4-6H,7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyHPUHECMNYGKLDK-UHFFFAOYSA-N
XLogP3.16
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-2-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 63111670
5-iodo-2-(propylcarbamoylamino)benzoic acid
CID 63111324
2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid
CID 63111465
5-iodo-2-(methylcarbamoylamino)benzoic acid
CID 63111629
5-iodo-2-(pent-3-ynylcarbamoylamino)benzoic acid
CID 116644702
2-(2-chloroprop-2-enylcarbamoylamino)-5-iodobenzoic acid
CID 113464792
2-(2,2-difluoroethylcarbamoylamino)-5-iodobenzoic acid
CID 115408168
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-iodobenzoic acid
CID 103929880
2-(2,2-dimethylbutanoylamino)-5-iodobenzoic acid
CID 55178842
2-(ethylamino)-5-iodobenzoic acid
CID 68830634
5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid
CID 106340545
4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid
CID 61207874

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid?
The IUPAC name of 2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid (CID 63111409) is 2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid.
What is the SMILES notation for 2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid?
The canonical SMILES for 2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid is CC(C)(C)CNC(=O)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid?
The InChIKey is HPUHECMNYGKLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O3/c1-13(2,3)7-15-12(19)16-10-5-4-8(14)6-9(10)11(17)18/h4-6H,7H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid?
2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid has a molecular weight of 376.19 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid is sourced from PubChem (CID 63111409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).