iodo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

C12H14INO4 — CID 154687929

IUPACiodo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=C(OI)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C12H14INO4/c13-18-12(17)9-3-1-8(2-4-9)7-14-10(15)5-6-11(14)16/h5-6,8-9H,1-4,7H2
InChIKeyLZHBTTXAOXIVRM-UHFFFAOYSA-N
MW363.15 g/mol
LogP1.61
Rot. Bonds3

About iodo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

iodo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 154687929) has the molecular formula C12H14INO4 and a molecular weight of 363.15 g/mol. Its IUPAC name is iodo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameiodo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID154687929
Molecular FormulaC12H14INO4
Molecular Weight363.15 g/mol
Exact Mass363.00
IUPAC Nameiodo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=C(OI)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C12H14INO4/c13-18-12(17)9-3-1-8(2-4-9)7-14-10(15)5-6-11(14)16/h5-6,8-9H,1-4,7H2
InChIKeyLZHBTTXAOXIVRM-UHFFFAOYSA-N
XLogP1.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.15
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Succinimidyl 4-(N-maleimidomethyl)cyclohexanecarboxylate
CID 125175
4-(N-Maleimidomethyl)cyclohexane-1-carboxylic Acid
CID 11548799
(Maleimidomethyl) cyclo-hexanecarboxylate
CID 21475583
4-(Maleimidoethyl)cyclohexane carboxylic acid
CID 54129126
Pyrrolidin-1-yl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 58185086
(2,5-Dioxopyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 11652864
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 22245563
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 24763399
7-(2,5-Dioxopyrrol-1-yl)heptanoate
CID 36688217
3-(2,5-Dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 63042764
2-(2,5-Dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 64817617
2-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 65882918

Frequently Asked Questions

What is the IUPAC name of iodo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of iodo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 154687929) is iodo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for iodo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for iodo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is O=C(OI)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of iodo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is LZHBTTXAOXIVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO4/c13-18-12(17)9-3-1-8(2-4-9)7-14-10(15)5-6-11(14)16/h5-6,8-9H,1-4,7H2.
What are the key properties of iodo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
iodo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 363.15 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 154687929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).