2-[ethoxy(iodo)methylidene]propanedinitrile

C6H5IN2O — CID 143500919

IUPAC2-[ethoxy(iodo)methylidene]propanedinitrile
SMILESCCOC(I)=C(C#N)C#N
InChIInChI=1S/C6H5IN2O/c1-2-10-6(7)5(3-8)4-9/h2H2,1H3
InChIKeyONCBLSBPBZZZQD-UHFFFAOYSA-N
MW248.02 g/mol
LogP1.72
Rot. Bonds2

About 2-[ethoxy(iodo)methylidene]propanedinitrile

2-[ethoxy(iodo)methylidene]propanedinitrile (PubChem CID 143500919) has the molecular formula C6H5IN2O and a molecular weight of 248.02 g/mol. Its IUPAC name is 2-[ethoxy(iodo)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[ethoxy(iodo)methylidene]propanedinitrile
PubChem CID143500919
Molecular FormulaC6H5IN2O
Molecular Weight248.02 g/mol
Exact Mass247.94
IUPAC Name2-[ethoxy(iodo)methylidene]propanedinitrile
SMILESCCOC(I)=C(C#N)C#N
InChIInChI=1S/C6H5IN2O/c1-2-10-6(7)5(3-8)4-9/h2H2,1H3
InChIKeyONCBLSBPBZZZQD-UHFFFAOYSA-N
XLogP1.72
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.02
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,3-dicyano-2-hydroxyprop-2-enoate
CID 11859031
2-ethoxybut-2-enenitrile
CID 133053724
3-cyano-3-ethoxyprop-2-enoic acid
CID 86138511
ethyl 1-cyano-N-ethylmethanimidate
CID 172782517
carbonocyanidic acid;ethyl cyanoformate
CID 157482819
ethyl 3,3-dicyano-2-(methylamino)prop-2-enoate
CID 12531499
bis(acetonitrile);ethyl acetate
CID 87902691
acetonitrile;ethyl acetate
CID 158437642
O-cyano carbamothioate;ethane;O-ethyl carbamothioate
CID 87115066
[(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-di(propan-2-yl)phosphane
CID 134988965
ethyl 3,3-dicyano-2-cyclopropylprop-2-enoate
CID 118561717
ethyl 4,4-dicyano-3-phenylbut-3-enoate
CID 10514187

Frequently Asked Questions

What is the IUPAC name of 2-[ethoxy(iodo)methylidene]propanedinitrile?
The IUPAC name of 2-[ethoxy(iodo)methylidene]propanedinitrile (CID 143500919) is 2-[ethoxy(iodo)methylidene]propanedinitrile.
What is the SMILES notation for 2-[ethoxy(iodo)methylidene]propanedinitrile?
The canonical SMILES for 2-[ethoxy(iodo)methylidene]propanedinitrile is CCOC(I)=C(C#N)C#N.
What is the InChIKey of 2-[ethoxy(iodo)methylidene]propanedinitrile?
The InChIKey is ONCBLSBPBZZZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IN2O/c1-2-10-6(7)5(3-8)4-9/h2H2,1H3.
What are the key properties of 2-[ethoxy(iodo)methylidene]propanedinitrile?
2-[ethoxy(iodo)methylidene]propanedinitrile has a molecular weight of 248.02 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxy(iodo)methylidene]propanedinitrile is sourced from PubChem (CID 143500919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).