[1-(6-iodo-3-pyridinyl)-2-oxopiperidin-3-yl]carbamic acid

C11H12IN3O3 — CID 129218883

IUPAC[1-(6-iodo-3-pyridinyl)-2-oxopiperidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCCN(c2ccc(I)nc2)C1=O
InChIInChI=1S/C11H12IN3O3/c12-9-4-3-7(6-13-9)15-5-1-2-8(10(15)16)14-11(17)18/h3-4,6,8,14H,1-2,5H2,(H,17,18)
InChIKeyKLTUFJJOMGKDHB-UHFFFAOYSA-N
MW361.14 g/mol
LogP1.45
Rot. Bonds2

About [1-(6-iodo-3-pyridinyl)-2-oxopiperidin-3-yl]carbamic acid

[1-(6-iodo-3-pyridinyl)-2-oxopiperidin-3-yl]carbamic acid (PubChem CID 129218883) has the molecular formula C11H12IN3O3 and a molecular weight of 361.14 g/mol. Its IUPAC name is [1-(6-iodo-3-pyridinyl)-2-oxopiperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-(6-iodo-3-pyridinyl)-2-oxopiperidin-3-yl]carbamic acid
PubChem CID129218883
Molecular FormulaC11H12IN3O3
Molecular Weight361.14 g/mol
Exact Mass360.99
IUPAC Name[1-(6-iodo-3-pyridinyl)-2-oxopiperidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCCN(c2ccc(I)nc2)C1=O
InChIInChI=1S/C11H12IN3O3/c12-9-4-3-7(6-13-9)15-5-1-2-8(10(15)16)14-11(17)18/h3-4,6,8,14H,1-2,5H2,(H,17,18)
InChIKeyKLTUFJJOMGKDHB-UHFFFAOYSA-N
XLogP1.45
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.14
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(6-iodo-3-pyridinyl)-2-oxopiperidin-3-yl]carbamic acid?
The IUPAC name of [1-(6-iodo-3-pyridinyl)-2-oxopiperidin-3-yl]carbamic acid (CID 129218883) is [1-(6-iodo-3-pyridinyl)-2-oxopiperidin-3-yl]carbamic acid.
What is the SMILES notation for [1-(6-iodo-3-pyridinyl)-2-oxopiperidin-3-yl]carbamic acid?
The canonical SMILES for [1-(6-iodo-3-pyridinyl)-2-oxopiperidin-3-yl]carbamic acid is O=C(O)NC1CCCN(c2ccc(I)nc2)C1=O.
What is the InChIKey of [1-(6-iodo-3-pyridinyl)-2-oxopiperidin-3-yl]carbamic acid?
The InChIKey is KLTUFJJOMGKDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN3O3/c12-9-4-3-7(6-13-9)15-5-1-2-8(10(15)16)14-11(17)18/h3-4,6,8,14H,1-2,5H2,(H,17,18).
What are the key properties of [1-(6-iodo-3-pyridinyl)-2-oxopiperidin-3-yl]carbamic acid?
[1-(6-iodo-3-pyridinyl)-2-oxopiperidin-3-yl]carbamic acid has a molecular weight of 361.14 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-iodo-3-pyridinyl)-2-oxopiperidin-3-yl]carbamic acid is sourced from PubChem (CID 129218883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).