(Z)-N-carbamoyl-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide

C13H11I2N3O3 — CID 126261926

IUPAC(Z)-N-carbamoyl-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
SMILESCCOc1c(I)cc(/C=C(/C#N)C(=O)NC(N)=O)cc1I
InChIInChI=1S/C13H11I2N3O3/c1-2-21-11-9(14)4-7(5-10(11)15)3-8(6-16)12(19)18-13(17)20/h3-5H,2H2,1H3,(H3,17,18,19,20)/b8-3-
InChIKeyZNOQATJZJAEHJK-BAQGIRSFSA-N
MW511.06 g/mol
LogP2.40
Rot. Bonds4

About (Z)-N-carbamoyl-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide

(Z)-N-carbamoyl-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide (PubChem CID 126261926) has the molecular formula C13H11I2N3O3 and a molecular weight of 511.06 g/mol. Its IUPAC name is (Z)-N-carbamoyl-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-carbamoyl-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
PubChem CID126261926
Molecular FormulaC13H11I2N3O3
Molecular Weight511.06 g/mol
Exact Mass510.89
IUPAC Name(Z)-N-carbamoyl-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
SMILESCCOc1c(I)cc(/C=C(/C#N)C(=O)NC(N)=O)cc1I
InChIInChI=1S/C13H11I2N3O3/c1-2-21-11-9(14)4-7(5-10(11)15)3-8(6-16)12(19)18-13(17)20/h3-5H,2H2,1H3,(H3,17,18,19,20)/b8-3-
InChIKeyZNOQATJZJAEHJK-BAQGIRSFSA-N
XLogP2.40
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.06
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

ethyl 2-[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]acetate
CID 126257485
(Z)-N-carbamoyl-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)prop-2-enamide
CID 126244146
(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
4-[[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126236535
N-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 5097863
2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 4051910
(Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409122
(Z)-N-carbamoyl-2-cyano-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 126227617
(Z)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126257121
methyl 2-[[(E)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoyl]amino]benzoate
CID 5293270
(Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide
CID 126256842

Frequently Asked Questions

What is the IUPAC name of (Z)-N-carbamoyl-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide?
The IUPAC name of (Z)-N-carbamoyl-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide (CID 126261926) is (Z)-N-carbamoyl-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-carbamoyl-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-carbamoyl-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide is CCOc1c(I)cc(/C=C(/C#N)C(=O)NC(N)=O)cc1I.
What is the InChIKey of (Z)-N-carbamoyl-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide?
The InChIKey is ZNOQATJZJAEHJK-BAQGIRSFSA-N. The full InChI is InChI=1S/C13H11I2N3O3/c1-2-21-11-9(14)4-7(5-10(11)15)3-8(6-16)12(19)18-13(17)20/h3-5H,2H2,1H3,(H3,17,18,19,20)/b8-3-.
What are the key properties of (Z)-N-carbamoyl-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide?
(Z)-N-carbamoyl-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide has a molecular weight of 511.06 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-carbamoyl-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide is sourced from PubChem (CID 126261926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).