5-iodo-2-(pent-3-ynylcarbamoylamino)benzoic acid

C13H13IN2O3 — CID 116644702

IUPAC5-iodo-2-(pent-3-ynylcarbamoylamino)benzoic acid
SMILESCC#CCCNC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C13H13IN2O3/c1-2-3-4-7-15-13(19)16-11-6-5-9(14)8-10(11)12(17)18/h5-6,8H,4,7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyFEOITUPESQZGEH-UHFFFAOYSA-N
MW372.16 g/mol
LogP2.52
Rot. Bonds4

About 5-iodo-2-(pent-3-ynylcarbamoylamino)benzoic acid

5-iodo-2-(pent-3-ynylcarbamoylamino)benzoic acid (PubChem CID 116644702) has the molecular formula C13H13IN2O3 and a molecular weight of 372.16 g/mol. Its IUPAC name is 5-iodo-2-(pent-3-ynylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-iodo-2-(pent-3-ynylcarbamoylamino)benzoic acid
PubChem CID116644702
Molecular FormulaC13H13IN2O3
Molecular Weight372.16 g/mol
Exact Mass372.00
IUPAC Name5-iodo-2-(pent-3-ynylcarbamoylamino)benzoic acid
SMILESCC#CCCNC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C13H13IN2O3/c1-2-3-4-7-15-13(19)16-11-6-5-9(14)8-10(11)12(17)18/h5-6,8H,4,7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyFEOITUPESQZGEH-UHFFFAOYSA-N
XLogP2.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-iodo-2-(pent-3-ynylcarbamoylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-iodo-2-(propylcarbamoylamino)benzoic acid
CID 63111324
2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid
CID 63111465
2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid
CID 63111409
4-iodo-3-(pent-3-ynylcarbamoylamino)benzoic acid
CID 112750246
5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid
CID 106340545
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-[2-(furan-2-yl)ethylcarbamoylamino]-5-iodobenzoic acid
CID 63111380
2-(2-chloroprop-2-enylcarbamoylamino)-5-iodobenzoic acid
CID 113464792
2-(2,2-difluoroethylcarbamoylamino)-5-iodobenzoic acid
CID 115408168
4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid
CID 107814363

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(pent-3-ynylcarbamoylamino)benzoic acid?
The IUPAC name of 5-iodo-2-(pent-3-ynylcarbamoylamino)benzoic acid (CID 116644702) is 5-iodo-2-(pent-3-ynylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-iodo-2-(pent-3-ynylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-iodo-2-(pent-3-ynylcarbamoylamino)benzoic acid is CC#CCCNC(=O)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 5-iodo-2-(pent-3-ynylcarbamoylamino)benzoic acid?
The InChIKey is FEOITUPESQZGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O3/c1-2-3-4-7-15-13(19)16-11-6-5-9(14)8-10(11)12(17)18/h5-6,8H,4,7H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 5-iodo-2-(pent-3-ynylcarbamoylamino)benzoic acid?
5-iodo-2-(pent-3-ynylcarbamoylamino)benzoic acid has a molecular weight of 372.16 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-(pent-3-ynylcarbamoylamino)benzoic acid is sourced from PubChem (CID 116644702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).