4-iodo-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid

C11H14INO3 — CID 114604632

IUPAC4-iodo-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(I)cn1CC1CCCCO1
InChIInChI=1S/C11H14INO3/c12-8-5-10(11(14)15)13(6-8)7-9-3-1-2-4-16-9/h5-6,9H,1-4,7H2,(H,14,15)
InChIKeyXTWHECJTINDNTG-UHFFFAOYSA-N
MW335.14 g/mol
LogP2.36
Rot. Bonds3

About 4-iodo-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid

4-iodo-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid (PubChem CID 114604632) has the molecular formula C11H14INO3 and a molecular weight of 335.14 g/mol. Its IUPAC name is 4-iodo-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-iodo-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid
PubChem CID114604632
Molecular FormulaC11H14INO3
Molecular Weight335.14 g/mol
Exact Mass335.00
IUPAC Name4-iodo-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(I)cn1CC1CCCCO1
InChIInChI=1S/C11H14INO3/c12-8-5-10(11(14)15)13(6-8)7-9-3-1-2-4-16-9/h5-6,9H,1-4,7H2,(H,14,15)
InChIKeyXTWHECJTINDNTG-UHFFFAOYSA-N
XLogP2.36
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid
CID 114604636
4-bromo-1-[2-(oxan-2-yl)ethyl]pyrrole-2-carboxylic acid
CID 106003546
4-iodo-1-[(2-methylcyclopropyl)methyl]pyrrole-2-carboxylic acid
CID 114606643
4-iodo-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid
CID 114604123
1-(oxan-2-ylmethyl)indole-5-carboxylic acid
CID 63935795
3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791226
1-(oxan-2-ylmethyl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 79875071
1-(oxan-2-ylmethyl)indole-6-carboxylic acid
CID 63936403
methyl 4-amino-1-(oxolan-2-ylmethyl)pyrrole-2-carboxylate
CID 61293123
1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 54942703
1-(oxolan-2-ylmethyl)indole-5-carboxylic acid
CID 63749653
1-cyclooctyl-4-iodopyrrole-2-carboxylic acid
CID 114603756

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-iodo-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid (CID 114604632) is 4-iodo-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-iodo-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-iodo-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid is O=C(O)c1cc(I)cn1CC1CCCCO1.
What is the InChIKey of 4-iodo-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid?
The InChIKey is XTWHECJTINDNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INO3/c12-8-5-10(11(14)15)13(6-8)7-9-3-1-2-4-16-9/h5-6,9H,1-4,7H2,(H,14,15).
What are the key properties of 4-iodo-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid?
4-iodo-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid has a molecular weight of 335.14 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114604632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).