5-iodo-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid

C12H11IN2O3 — CID 79271990

IUPAC5-iodo-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
SMILESC#CCNCC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C12H11IN2O3/c1-2-5-14-7-11(16)15-10-4-3-8(13)6-9(10)12(17)18/h1,3-4,6,14H,5,7H2,(H,15,16)(H,17,18)
InChIKeyYMAVPUYWRZYMKH-UHFFFAOYSA-N
MW358.14 g/mol
LogP1.15
Rot. Bonds5

About 5-iodo-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid

5-iodo-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid (PubChem CID 79271990) has the molecular formula C12H11IN2O3 and a molecular weight of 358.14 g/mol. Its IUPAC name is 5-iodo-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
PubChem CID79271990
Molecular FormulaC12H11IN2O3
Molecular Weight358.14 g/mol
Exact Mass357.98
IUPAC Name5-iodo-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
SMILESC#CCNCC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C12H11IN2O3/c1-2-5-14-7-11(16)15-10-4-3-8(13)6-9(10)12(17)18/h1,3-4,6,14H,5,7H2,(H,15,16)(H,17,18)
InChIKeyYMAVPUYWRZYMKH-UHFFFAOYSA-N
XLogP1.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

4-chloro-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79287048
3-chloro-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79271626
5-iodo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606431
2-[(2-cyclopentylacetyl)amino]-5-iodobenzoic acid
CID 45345832
5-iodo-2-(3-methylsulfonylpropanoylamino)benzoic acid
CID 63111183
2-[(2-butylsulfanylacetyl)amino]-5-iodobenzoic acid
CID 63405535
5-iodo-2-(methylcarbamoylamino)benzoic acid
CID 63111629
2-fluoro-5-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79286925
4-bromo-3-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 114003942
2-(ethylamino)-5-iodobenzoic acid
CID 68830634
5-iodo-2-(piperidine-1-carbonylamino)benzoic acid
CID 55179038
2-[2-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]acetic acid
CID 79271614

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid?
The IUPAC name of 5-iodo-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid (CID 79271990) is 5-iodo-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid.
What is the SMILES notation for 5-iodo-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid?
The canonical SMILES for 5-iodo-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid is C#CCNCC(=O)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 5-iodo-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid?
The InChIKey is YMAVPUYWRZYMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O3/c1-2-5-14-7-11(16)15-10-4-3-8(13)6-9(10)12(17)18/h1,3-4,6,14H,5,7H2,(H,15,16)(H,17,18).
What are the key properties of 5-iodo-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid?
5-iodo-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid has a molecular weight of 358.14 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid is sourced from PubChem (CID 79271990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).