(1E)-N-(3-fluoro-2-iodoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide

C12H12FIN4O — CID 59791554

IUPAC(1E)-N-(3-fluoro-2-iodoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide
SMILESCCCNC(=O)/C(C#N)=N/Nc1cccc(F)c1I
InChIInChI=1S/C12H12FIN4O/c1-2-6-16-12(19)10(7-15)18-17-9-5-3-4-8(13)11(9)14/h3-5,17H,2,6H2,1H3,(H,16,19)/b18-10+
InChIKeyAWXYVFRQOMPTOW-VCHYOVAHSA-N
MW374.16 g/mol
LogP2.25
Rot. Bonds5

About (1E)-N-(3-fluoro-2-iodoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide

(1E)-N-(3-fluoro-2-iodoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide (PubChem CID 59791554) has the molecular formula C12H12FIN4O and a molecular weight of 374.16 g/mol. Its IUPAC name is (1E)-N-(3-fluoro-2-iodoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-(3-fluoro-2-iodoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide
PubChem CID59791554
Molecular FormulaC12H12FIN4O
Molecular Weight374.16 g/mol
Exact Mass374.00
IUPAC Name(1E)-N-(3-fluoro-2-iodoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide
SMILESCCCNC(=O)/C(C#N)=N/Nc1cccc(F)c1I
InChIInChI=1S/C12H12FIN4O/c1-2-6-16-12(19)10(7-15)18-17-9-5-3-4-8(13)11(9)14/h3-5,17H,2,6H2,1H3,(H,16,19)/b18-10+
InChIKeyAWXYVFRQOMPTOW-VCHYOVAHSA-N
XLogP2.25
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.16
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-N-(3-fluoro-2-iodoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide?
The IUPAC name of (1E)-N-(3-fluoro-2-iodoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide (CID 59791554) is (1E)-N-(3-fluoro-2-iodoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-(3-fluoro-2-iodoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide?
The canonical SMILES for (1E)-N-(3-fluoro-2-iodoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide is CCCNC(=O)/C(C#N)=N/Nc1cccc(F)c1I.
What is the InChIKey of (1E)-N-(3-fluoro-2-iodoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide?
The InChIKey is AWXYVFRQOMPTOW-VCHYOVAHSA-N. The full InChI is InChI=1S/C12H12FIN4O/c1-2-6-16-12(19)10(7-15)18-17-9-5-3-4-8(13)11(9)14/h3-5,17H,2,6H2,1H3,(H,16,19)/b18-10+.
What are the key properties of (1E)-N-(3-fluoro-2-iodoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide?
(1E)-N-(3-fluoro-2-iodoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide has a molecular weight of 374.16 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(3-fluoro-2-iodoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide is sourced from PubChem (CID 59791554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).