4-iodo-3-(propanoylamino)benzoic acid

C10H10INO3 — CID 127019066

IUPAC4-iodo-3-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(C(=O)O)ccc1I
InChIInChI=1S/C10H10INO3/c1-2-9(13)12-8-5-6(10(14)15)3-4-7(8)11/h3-5H,2H2,1H3,(H,12,13)(H,14,15)
InChIKeyWCGNKYUIYHKSKE-UHFFFAOYSA-N
MW319.10 g/mol
LogP2.34
Rot. Bonds3

About 4-iodo-3-(propanoylamino)benzoic acid

4-iodo-3-(propanoylamino)benzoic acid (PubChem CID 127019066) has the molecular formula C10H10INO3 and a molecular weight of 319.10 g/mol. Its IUPAC name is 4-iodo-3-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name4-iodo-3-(propanoylamino)benzoic acid
PubChem CID127019066
Molecular FormulaC10H10INO3
Molecular Weight319.10 g/mol
Exact Mass318.97
IUPAC Name4-iodo-3-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(C(=O)O)ccc1I
InChIInChI=1S/C10H10INO3/c1-2-9(13)12-8-5-6(10(14)15)3-4-7(8)11/h3-5H,2H2,1H3,(H,12,13)(H,14,15)
InChIKeyWCGNKYUIYHKSKE-UHFFFAOYSA-N
XLogP2.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.10
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(propanoylamino)benzoic acid
CID 888092
N-(5-bromo-2-iodophenyl)propanamide
CID 47076747
4-iodo-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 112750047
4-(4-methylphenyl)sulfonyl-3-(propanoylamino)benzoic acid
CID 5085676
4-iodo-3-(pent-3-ynylcarbamoylamino)benzoic acid
CID 112750246
4-bromo-3-(butanoylamino)benzoic acid
CID 91688246
N-(4-iodo-2,5-dimethylphenyl)propanamide
CID 839810
4-methyl-3-(propanoylamino)benzoate
CID 4745923
3,4-bis(3-methylbutanoylamino)benzoic acid
CID 5099816
4-(4-piperidin-1-ylpiperidin-1-yl)-3-(propanoylamino)benzoic acid
CID 83281371
4-iodo-3-propoxybenzoic acid
CID 68960644
3-[(2-chloroacetyl)amino]-4-(methylamino)benzoic acid
CID 57478924

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-(propanoylamino)benzoic acid?
The IUPAC name of 4-iodo-3-(propanoylamino)benzoic acid (CID 127019066) is 4-iodo-3-(propanoylamino)benzoic acid.
What is the SMILES notation for 4-iodo-3-(propanoylamino)benzoic acid?
The canonical SMILES for 4-iodo-3-(propanoylamino)benzoic acid is CCC(=O)Nc1cc(C(=O)O)ccc1I.
What is the InChIKey of 4-iodo-3-(propanoylamino)benzoic acid?
The InChIKey is WCGNKYUIYHKSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10INO3/c1-2-9(13)12-8-5-6(10(14)15)3-4-7(8)11/h3-5H,2H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-iodo-3-(propanoylamino)benzoic acid?
4-iodo-3-(propanoylamino)benzoic acid has a molecular weight of 319.10 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-(propanoylamino)benzoic acid is sourced from PubChem (CID 127019066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).