2-cyano-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)prop-2-enamide

C13H8I2N2O2 — CID 77115426

IUPAC2-cyano-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)prop-2-enamide
SMILESC#CCOc1c(I)cc(C=C(C#N)C(N)=O)cc1I
InChIInChI=1S/C13H8I2N2O2/c1-2-3-19-12-10(14)5-8(6-11(12)15)4-9(7-16)13(17)18/h1,4-6H,3H2,(H2,17,18)
InChIKeyKNAAWFMQVDAFHX-UHFFFAOYSA-N
MW478.03 g/mol
LogP2.30
Rot. Bonds4

About 2-cyano-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)prop-2-enamide

2-cyano-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)prop-2-enamide (PubChem CID 77115426) has the molecular formula C13H8I2N2O2 and a molecular weight of 478.03 g/mol. Its IUPAC name is 2-cyano-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)prop-2-enamide
PubChem CID77115426
Molecular FormulaC13H8I2N2O2
Molecular Weight478.03 g/mol
Exact Mass477.87
IUPAC Name2-cyano-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)prop-2-enamide
SMILESC#CCOc1c(I)cc(C=C(C#N)C(N)=O)cc1I
InChIInChI=1S/C13H8I2N2O2/c1-2-3-19-12-10(14)5-8(6-11(12)15)4-9(7-16)13(17)18/h1,4-6H,3H2,(H2,17,18)
InChIKeyKNAAWFMQVDAFHX-UHFFFAOYSA-N
XLogP2.30
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.03
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124602440
(E)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide
CID 2360173
(Z)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide
CID 2360174
(Z)-N-carbamoyl-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 126261926
(Z)-N-carbamoyl-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)prop-2-enamide
CID 126244146
(Z)-2-cyano-3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126261474
(E)-2-cyano-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 2372286
ethyl 2-[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]acetate
CID 126257485
[4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
CID 3764080
4-[[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126236535
(E)-2-cyano-3-(4-iodophenyl)prop-2-enamide
CID 843298
N-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 5097863

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)prop-2-enamide (CID 77115426) is 2-cyano-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)prop-2-enamide is C#CCOc1c(I)cc(C=C(C#N)C(N)=O)cc1I.
What is the InChIKey of 2-cyano-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)prop-2-enamide?
The InChIKey is KNAAWFMQVDAFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8I2N2O2/c1-2-3-19-12-10(14)5-8(6-11(12)15)4-9(7-16)13(17)18/h1,4-6H,3H2,(H2,17,18).
What are the key properties of 2-cyano-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)prop-2-enamide?
2-cyano-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)prop-2-enamide has a molecular weight of 478.03 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)prop-2-enamide is sourced from PubChem (CID 77115426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).