4-(iodoamino)-3-methylbut-2-enoic acid

C5H8INO2 — CID 174085302

IUPAC4-(iodoamino)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNI
InChIInChI=1S/C5H8INO2/c1-4(3-7-6)2-5(8)9/h2,7H,3H2,1H3,(H,8,9)
InChIKeyXCBCYHJAKMVTLT-UHFFFAOYSA-N
MW241.03 g/mol
LogP0.96
Rot. Bonds3

About 4-(iodoamino)-3-methylbut-2-enoic acid

4-(iodoamino)-3-methylbut-2-enoic acid (PubChem CID 174085302) has the molecular formula C5H8INO2 and a molecular weight of 241.03 g/mol. Its IUPAC name is 4-(iodoamino)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(iodoamino)-3-methylbut-2-enoic acid
PubChem CID174085302
Molecular FormulaC5H8INO2
Molecular Weight241.03 g/mol
Exact Mass240.96
IUPAC Name4-(iodoamino)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNI
InChIInChI=1S/C5H8INO2/c1-4(3-7-6)2-5(8)9/h2,7H,3H2,1H3,(H,8,9)
InChIKeyXCBCYHJAKMVTLT-UHFFFAOYSA-N
XLogP0.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.03
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(iodoamino)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(iodoamino)-3-methylbut-2-enoic acid (CID 174085302) is 4-(iodoamino)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(iodoamino)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(iodoamino)-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNI.
What is the InChIKey of 4-(iodoamino)-3-methylbut-2-enoic acid?
The InChIKey is XCBCYHJAKMVTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8INO2/c1-4(3-7-6)2-5(8)9/h2,7H,3H2,1H3,(H,8,9).
What are the key properties of 4-(iodoamino)-3-methylbut-2-enoic acid?
4-(iodoamino)-3-methylbut-2-enoic acid has a molecular weight of 241.03 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodoamino)-3-methylbut-2-enoic acid is sourced from PubChem (CID 174085302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).