3-[4-(carboniodidoylamino)phenyl]propanoic acid

C10H10INO3 — CID 145154280

IUPAC3-[4-(carboniodidoylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)I)cc1
InChIInChI=1S/C10H10INO3/c11-10(15)12-8-4-1-7(2-5-8)3-6-9(13)14/h1-2,4-5H,3,6H2,(H,12,15)(H,13,14)
InChIKeyHIQFYTBTMXCXEE-UHFFFAOYSA-N
MW319.10 g/mol
LogP2.67
Rot. Bonds4

About 3-[4-(carboniodidoylamino)phenyl]propanoic acid

3-[4-(carboniodidoylamino)phenyl]propanoic acid (PubChem CID 145154280) has the molecular formula C10H10INO3 and a molecular weight of 319.10 g/mol. Its IUPAC name is 3-[4-(carboniodidoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(carboniodidoylamino)phenyl]propanoic acid
PubChem CID145154280
Molecular FormulaC10H10INO3
Molecular Weight319.10 g/mol
Exact Mass318.97
IUPAC Name3-[4-(carboniodidoylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)I)cc1
InChIInChI=1S/C10H10INO3/c11-10(15)12-8-4-1-7(2-5-8)3-6-9(13)14/h1-2,4-5H,3,6H2,(H,12,15)(H,13,14)
InChIKeyHIQFYTBTMXCXEE-UHFFFAOYSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.10
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-[4-(carbamothioylamino)phenyl]propanoic acid
CID 23224886
3-[4-(prop-2-ynoylamino)phenyl]propanoic acid
CID 115339396
3-[4-[(2-aminoacetyl)amino]phenyl]propanoic acid;hydrochloride
CID 54611935
3-[4-(sulfamoylamino)phenyl]propanoic acid
CID 114959005
3-[4-[(N'-methylcarbamimidoyl)amino]phenyl]propanoic acid
CID 68909409
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679
3-[4-(prop-2-enylamino)phenyl]propanoic acid
CID 21163444
3-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]propanoic acid
CID 17341594
3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid
CID 115339976
3-[4-(octanoylamino)phenyl]propanoic acid
CID 81370098
3-[4-(3-methylpentanoylamino)phenyl]propanoic acid
CID 114873832
3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
CID 115340027

Frequently Asked Questions

What is the IUPAC name of 3-[4-(carboniodidoylamino)phenyl]propanoic acid?
The IUPAC name of 3-[4-(carboniodidoylamino)phenyl]propanoic acid (CID 145154280) is 3-[4-(carboniodidoylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(carboniodidoylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(carboniodidoylamino)phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)I)cc1.
What is the InChIKey of 3-[4-(carboniodidoylamino)phenyl]propanoic acid?
The InChIKey is HIQFYTBTMXCXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10INO3/c11-10(15)12-8-4-1-7(2-5-8)3-6-9(13)14/h1-2,4-5H,3,6H2,(H,12,15)(H,13,14).
What are the key properties of 3-[4-(carboniodidoylamino)phenyl]propanoic acid?
3-[4-(carboniodidoylamino)phenyl]propanoic acid has a molecular weight of 319.10 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(carboniodidoylamino)phenyl]propanoic acid is sourced from PubChem (CID 145154280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).