(E)-3-(2-iodoanilino)-1-pyridin-2-ylprop-2-en-1-one

C14H11IN2O — CID 2260334

IUPAC(E)-3-(2-iodoanilino)-1-pyridin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/Nc1ccccc1I)c1ccccn1
InChIInChI=1S/C14H11IN2O/c15-11-5-1-2-6-12(11)17-10-8-14(18)13-7-3-4-9-16-13/h1-10,17H/b10-8+
InChIKeyKNWRKELDDUUGSI-CSKARUKUSA-N
MW350.16 g/mol
LogP3.49
Rot. Bonds4

About (E)-3-(2-iodoanilino)-1-pyridin-2-ylprop-2-en-1-one

(E)-3-(2-iodoanilino)-1-pyridin-2-ylprop-2-en-1-one (PubChem CID 2260334) has the molecular formula C14H11IN2O and a molecular weight of 350.16 g/mol. Its IUPAC name is (E)-3-(2-iodoanilino)-1-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-iodoanilino)-1-pyridin-2-ylprop-2-en-1-one
PubChem CID2260334
Molecular FormulaC14H11IN2O
Molecular Weight350.16 g/mol
Exact Mass349.99
IUPAC Name(E)-3-(2-iodoanilino)-1-pyridin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/Nc1ccccc1I)c1ccccn1
InChIInChI=1S/C14H11IN2O/c15-11-5-1-2-6-12(11)17-10-8-14(18)13-7-3-4-9-16-13/h1-10,17H/b10-8+
InChIKeyKNWRKELDDUUGSI-CSKARUKUSA-N
XLogP3.49
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (E)-3-(2-iodoanilino)-1-pyridin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(2-iodoanilino)-1-pyridin-2-ylprop-2-en-1-one (CID 2260334) is (E)-3-(2-iodoanilino)-1-pyridin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-iodoanilino)-1-pyridin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2-iodoanilino)-1-pyridin-2-ylprop-2-en-1-one is O=C(/C=C/Nc1ccccc1I)c1ccccn1.
What is the InChIKey of (E)-3-(2-iodoanilino)-1-pyridin-2-ylprop-2-en-1-one?
The InChIKey is KNWRKELDDUUGSI-CSKARUKUSA-N. The full InChI is InChI=1S/C14H11IN2O/c15-11-5-1-2-6-12(11)17-10-8-14(18)13-7-3-4-9-16-13/h1-10,17H/b10-8+.
What are the key properties of (E)-3-(2-iodoanilino)-1-pyridin-2-ylprop-2-en-1-one?
(E)-3-(2-iodoanilino)-1-pyridin-2-ylprop-2-en-1-one has a molecular weight of 350.16 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-iodoanilino)-1-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 2260334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).