(3Z)-3-[(Z)-2,3-dimethoxybut-2-enylidene]-1-iodo-2H-pyrrole

C10H14INO2 — CID 130281333

IUPAC(3Z)-3-[(Z)-2,3-dimethoxybut-2-enylidene]-1-iodo-2H-pyrrole
SMILESCO/C(C)=C(/C=C1/C=CN(I)C1)OC
InChIInChI=1S/C10H14INO2/c1-8(13-2)10(14-3)6-9-4-5-12(11)7-9/h4-6H,7H2,1-3H3/b9-6-,10-8-
InChIKeyGCTSSDGWYXZTPE-PTKGMRGESA-N
MW307.13 g/mol
LogP2.62
Rot. Bonds3

About (3Z)-3-[(Z)-2,3-dimethoxybut-2-enylidene]-1-iodo-2H-pyrrole

(3Z)-3-[(Z)-2,3-dimethoxybut-2-enylidene]-1-iodo-2H-pyrrole (PubChem CID 130281333) has the molecular formula C10H14INO2 and a molecular weight of 307.13 g/mol. Its IUPAC name is (3Z)-3-[(Z)-2,3-dimethoxybut-2-enylidene]-1-iodo-2H-pyrrole.

Molecular Properties

Compound Name(3Z)-3-[(Z)-2,3-dimethoxybut-2-enylidene]-1-iodo-2H-pyrrole
PubChem CID130281333
Molecular FormulaC10H14INO2
Molecular Weight307.13 g/mol
Exact Mass307.01
IUPAC Name(3Z)-3-[(Z)-2,3-dimethoxybut-2-enylidene]-1-iodo-2H-pyrrole
SMILESCO/C(C)=C(/C=C1/C=CN(I)C1)OC
InChIInChI=1S/C10H14INO2/c1-8(13-2)10(14-3)6-9-4-5-12(11)7-9/h4-6H,7H2,1-3H3/b9-6-,10-8-
InChIKeyGCTSSDGWYXZTPE-PTKGMRGESA-N
XLogP2.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(Z)-2,3-dimethoxybut-2-enylidene]-1-iodo-2H-pyrrole?
The IUPAC name of (3Z)-3-[(Z)-2,3-dimethoxybut-2-enylidene]-1-iodo-2H-pyrrole (CID 130281333) is (3Z)-3-[(Z)-2,3-dimethoxybut-2-enylidene]-1-iodo-2H-pyrrole.
What is the SMILES notation for (3Z)-3-[(Z)-2,3-dimethoxybut-2-enylidene]-1-iodo-2H-pyrrole?
The canonical SMILES for (3Z)-3-[(Z)-2,3-dimethoxybut-2-enylidene]-1-iodo-2H-pyrrole is CO/C(C)=C(/C=C1/C=CN(I)C1)OC.
What is the InChIKey of (3Z)-3-[(Z)-2,3-dimethoxybut-2-enylidene]-1-iodo-2H-pyrrole?
The InChIKey is GCTSSDGWYXZTPE-PTKGMRGESA-N. The full InChI is InChI=1S/C10H14INO2/c1-8(13-2)10(14-3)6-9-4-5-12(11)7-9/h4-6H,7H2,1-3H3/b9-6-,10-8-.
What are the key properties of (3Z)-3-[(Z)-2,3-dimethoxybut-2-enylidene]-1-iodo-2H-pyrrole?
(3Z)-3-[(Z)-2,3-dimethoxybut-2-enylidene]-1-iodo-2H-pyrrole has a molecular weight of 307.13 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(Z)-2,3-dimethoxybut-2-enylidene]-1-iodo-2H-pyrrole is sourced from PubChem (CID 130281333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).