3-amino-2-(C-iodo-N-pyridin-3-ylcarbonimidoyl)prop-2-enoic acid

C9H8IN3O2 — CID 174139276

IUPAC3-amino-2-(C-iodo-N-pyridin-3-ylcarbonimidoyl)prop-2-enoic acid
SMILESNC=C(C(=O)O)/C(I)=N/c1cccnc1
InChIInChI=1S/C9H8IN3O2/c10-8(7(4-11)9(14)15)13-6-2-1-3-12-5-6/h1-5H,11H2,(H,14,15)/b7-4?,13-8-
InChIKeyAUWFDCKFUDXLML-FAWPBFCESA-N
MW317.09 g/mol
LogP1.47
Rot. Bonds3

About 3-amino-2-(C-iodo-N-pyridin-3-ylcarbonimidoyl)prop-2-enoic acid

3-amino-2-(C-iodo-N-pyridin-3-ylcarbonimidoyl)prop-2-enoic acid (PubChem CID 174139276) has the molecular formula C9H8IN3O2 and a molecular weight of 317.09 g/mol. Its IUPAC name is 3-amino-2-(C-iodo-N-pyridin-3-ylcarbonimidoyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-amino-2-(C-iodo-N-pyridin-3-ylcarbonimidoyl)prop-2-enoic acid
PubChem CID174139276
Molecular FormulaC9H8IN3O2
Molecular Weight317.09 g/mol
Exact Mass316.97
IUPAC Name3-amino-2-(C-iodo-N-pyridin-3-ylcarbonimidoyl)prop-2-enoic acid
SMILESNC=C(C(=O)O)/C(I)=N/c1cccnc1
InChIInChI=1S/C9H8IN3O2/c10-8(7(4-11)9(14)15)13-6-2-1-3-12-5-6/h1-5H,11H2,(H,14,15)/b7-4?,13-8-
InChIKeyAUWFDCKFUDXLML-FAWPBFCESA-N
XLogP1.47
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.09
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(C-iodo-N-pyridin-3-ylcarbonimidoyl)prop-2-enoic acid?
The IUPAC name of 3-amino-2-(C-iodo-N-pyridin-3-ylcarbonimidoyl)prop-2-enoic acid (CID 174139276) is 3-amino-2-(C-iodo-N-pyridin-3-ylcarbonimidoyl)prop-2-enoic acid.
What is the SMILES notation for 3-amino-2-(C-iodo-N-pyridin-3-ylcarbonimidoyl)prop-2-enoic acid?
The canonical SMILES for 3-amino-2-(C-iodo-N-pyridin-3-ylcarbonimidoyl)prop-2-enoic acid is NC=C(C(=O)O)/C(I)=N/c1cccnc1.
What is the InChIKey of 3-amino-2-(C-iodo-N-pyridin-3-ylcarbonimidoyl)prop-2-enoic acid?
The InChIKey is AUWFDCKFUDXLML-FAWPBFCESA-N. The full InChI is InChI=1S/C9H8IN3O2/c10-8(7(4-11)9(14)15)13-6-2-1-3-12-5-6/h1-5H,11H2,(H,14,15)/b7-4?,13-8-.
What are the key properties of 3-amino-2-(C-iodo-N-pyridin-3-ylcarbonimidoyl)prop-2-enoic acid?
3-amino-2-(C-iodo-N-pyridin-3-ylcarbonimidoyl)prop-2-enoic acid has a molecular weight of 317.09 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(C-iodo-N-pyridin-3-ylcarbonimidoyl)prop-2-enoic acid is sourced from PubChem (CID 174139276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).