5-iodo-2-(propylcarbamoylamino)benzoic acid

C11H13IN2O3 — CID 63111324

IUPAC5-iodo-2-(propylcarbamoylamino)benzoic acid
SMILESCCCNC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C11H13IN2O3/c1-2-5-13-11(17)14-9-4-3-7(12)6-8(9)10(15)16/h3-4,6H,2,5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyHMNDXOFEVDDLMJ-UHFFFAOYSA-N
MW348.14 g/mol
LogP2.52
Rot. Bonds4

About 5-iodo-2-(propylcarbamoylamino)benzoic acid

5-iodo-2-(propylcarbamoylamino)benzoic acid (PubChem CID 63111324) has the molecular formula C11H13IN2O3 and a molecular weight of 348.14 g/mol. Its IUPAC name is 5-iodo-2-(propylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-iodo-2-(propylcarbamoylamino)benzoic acid
PubChem CID63111324
Molecular FormulaC11H13IN2O3
Molecular Weight348.14 g/mol
Exact Mass348.00
IUPAC Name5-iodo-2-(propylcarbamoylamino)benzoic acid
SMILESCCCNC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C11H13IN2O3/c1-2-5-13-11(17)14-9-4-3-7(12)6-8(9)10(15)16/h3-4,6H,2,5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyHMNDXOFEVDDLMJ-UHFFFAOYSA-N
XLogP2.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.14
LogP ≤ 52.52
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

2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid
CID 63111465
5-iodo-2-(pent-3-ynylcarbamoylamino)benzoic acid
CID 116644702
5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid
CID 106340545
2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid
CID 63111409
5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid
CID 63111990
5-iodo-2-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 63111670
5-iodo-2-(methylcarbamoylamino)benzoic acid
CID 63111629
2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269363
2-(2,2-difluoroethylcarbamoylamino)-5-iodobenzoic acid
CID 115408168
2-(2-chloroprop-2-enylcarbamoylamino)-5-iodobenzoic acid
CID 113464792
2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid
CID 63111617
2-[2-(furan-2-yl)ethylcarbamoylamino]-5-iodobenzoic acid
CID 63111380

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(propylcarbamoylamino)benzoic acid?
The IUPAC name of 5-iodo-2-(propylcarbamoylamino)benzoic acid (CID 63111324) is 5-iodo-2-(propylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-iodo-2-(propylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-iodo-2-(propylcarbamoylamino)benzoic acid is CCCNC(=O)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 5-iodo-2-(propylcarbamoylamino)benzoic acid?
The InChIKey is HMNDXOFEVDDLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2O3/c1-2-5-13-11(17)14-9-4-3-7(12)6-8(9)10(15)16/h3-4,6H,2,5H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 5-iodo-2-(propylcarbamoylamino)benzoic acid?
5-iodo-2-(propylcarbamoylamino)benzoic acid has a molecular weight of 348.14 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(propylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63111324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).