dimethyl 2-(3-iodoprop-2-ynyliminomethyl)propanedioate

C9H10INO4 — CID 54104806

IUPACdimethyl 2-(3-iodoprop-2-ynyliminomethyl)propanedioate
SMILESCOC(=O)C(/C=N/CC#CI)C(=O)OC
InChIInChI=1S/C9H10INO4/c1-14-8(12)7(9(13)15-2)6-11-5-3-4-10/h6-7H,5H2,1-2H3/b11-6+
InChIKeyNCZKNCUGURBWOJ-IZZDOVSWSA-N
MW323.09 g/mol
LogP0.42
Rot. Bonds4

About dimethyl 2-(3-iodoprop-2-ynyliminomethyl)propanedioate

dimethyl 2-(3-iodoprop-2-ynyliminomethyl)propanedioate (PubChem CID 54104806) has the molecular formula C9H10INO4 and a molecular weight of 323.09 g/mol. Its IUPAC name is dimethyl 2-(3-iodoprop-2-ynyliminomethyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-iodoprop-2-ynyliminomethyl)propanedioate
PubChem CID54104806
Molecular FormulaC9H10INO4
Molecular Weight323.09 g/mol
Exact Mass322.97
IUPAC Namedimethyl 2-(3-iodoprop-2-ynyliminomethyl)propanedioate
SMILESCOC(=O)C(/C=N/CC#CI)C(=O)OC
InChIInChI=1S/C9H10INO4/c1-14-8(12)7(9(13)15-2)6-11-5-3-4-10/h6-7H,5H2,1-2H3/b11-6+
InChIKeyNCZKNCUGURBWOJ-IZZDOVSWSA-N
XLogP0.42
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.09
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze dimethyl 2-(3-iodoprop-2-ynyliminomethyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dimethyl 2-(methyliminomethyl)propanedioate
CID 90924832
(3-Ethoxy-2-ethoxycarbonyl-3-oxopropylidene)-methylideneazanium
CID 147236110

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-iodoprop-2-ynyliminomethyl)propanedioate?
The IUPAC name of dimethyl 2-(3-iodoprop-2-ynyliminomethyl)propanedioate (CID 54104806) is dimethyl 2-(3-iodoprop-2-ynyliminomethyl)propanedioate.
What is the SMILES notation for dimethyl 2-(3-iodoprop-2-ynyliminomethyl)propanedioate?
The canonical SMILES for dimethyl 2-(3-iodoprop-2-ynyliminomethyl)propanedioate is COC(=O)C(/C=N/CC#CI)C(=O)OC.
What is the InChIKey of dimethyl 2-(3-iodoprop-2-ynyliminomethyl)propanedioate?
The InChIKey is NCZKNCUGURBWOJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C9H10INO4/c1-14-8(12)7(9(13)15-2)6-11-5-3-4-10/h6-7H,5H2,1-2H3/b11-6+.
What are the key properties of dimethyl 2-(3-iodoprop-2-ynyliminomethyl)propanedioate?
dimethyl 2-(3-iodoprop-2-ynyliminomethyl)propanedioate has a molecular weight of 323.09 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-iodoprop-2-ynyliminomethyl)propanedioate is sourced from PubChem (CID 54104806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).