(2E)-2-(1-iodoethylidene)-5-propan-2-yl-3,4-dihydropyrrole-3,4-diol

C9H14INO2 — CID 163597502

IUPAC(2E)-2-(1-iodoethylidene)-5-propan-2-yl-3,4-dihydropyrrole-3,4-diol
SMILESC/C(I)=C1\N=C(C(C)C)C(O)C1O
InChIInChI=1S/C9H14INO2/c1-4(2)6-8(12)9(13)7(11-6)5(3)10/h4,8-9,12-13H,1-3H3/b7-5+
InChIKeyGUSTZSDCSNUCFD-FNORWQNLSA-N
MW295.12 g/mol
LogP1.49
Rot. Bonds1

About (2E)-2-(1-iodoethylidene)-5-propan-2-yl-3,4-dihydropyrrole-3,4-diol

(2E)-2-(1-iodoethylidene)-5-propan-2-yl-3,4-dihydropyrrole-3,4-diol (PubChem CID 163597502) has the molecular formula C9H14INO2 and a molecular weight of 295.12 g/mol. Its IUPAC name is (2E)-2-(1-iodoethylidene)-5-propan-2-yl-3,4-dihydropyrrole-3,4-diol.

Molecular Properties

Compound Name(2E)-2-(1-iodoethylidene)-5-propan-2-yl-3,4-dihydropyrrole-3,4-diol
PubChem CID163597502
Molecular FormulaC9H14INO2
Molecular Weight295.12 g/mol
Exact Mass295.01
IUPAC Name(2E)-2-(1-iodoethylidene)-5-propan-2-yl-3,4-dihydropyrrole-3,4-diol
SMILESC/C(I)=C1\N=C(C(C)C)C(O)C1O
InChIInChI=1S/C9H14INO2/c1-4(2)6-8(12)9(13)7(11-6)5(3)10/h4,8-9,12-13H,1-3H3/b7-5+
InChIKeyGUSTZSDCSNUCFD-FNORWQNLSA-N
XLogP1.49
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.12
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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CID 147508261
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CID 147611972
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CID 162121190
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CID 163444700
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CID 163735644
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CID 166953923

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-iodoethylidene)-5-propan-2-yl-3,4-dihydropyrrole-3,4-diol?
The IUPAC name of (2E)-2-(1-iodoethylidene)-5-propan-2-yl-3,4-dihydropyrrole-3,4-diol (CID 163597502) is (2E)-2-(1-iodoethylidene)-5-propan-2-yl-3,4-dihydropyrrole-3,4-diol.
What is the SMILES notation for (2E)-2-(1-iodoethylidene)-5-propan-2-yl-3,4-dihydropyrrole-3,4-diol?
The canonical SMILES for (2E)-2-(1-iodoethylidene)-5-propan-2-yl-3,4-dihydropyrrole-3,4-diol is C/C(I)=C1\N=C(C(C)C)C(O)C1O.
What is the InChIKey of (2E)-2-(1-iodoethylidene)-5-propan-2-yl-3,4-dihydropyrrole-3,4-diol?
The InChIKey is GUSTZSDCSNUCFD-FNORWQNLSA-N. The full InChI is InChI=1S/C9H14INO2/c1-4(2)6-8(12)9(13)7(11-6)5(3)10/h4,8-9,12-13H,1-3H3/b7-5+.
What are the key properties of (2E)-2-(1-iodoethylidene)-5-propan-2-yl-3,4-dihydropyrrole-3,4-diol?
(2E)-2-(1-iodoethylidene)-5-propan-2-yl-3,4-dihydropyrrole-3,4-diol has a molecular weight of 295.12 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-iodoethylidene)-5-propan-2-yl-3,4-dihydropyrrole-3,4-diol is sourced from PubChem (CID 163597502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).