iodo 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate

C13H15IN2O4 — CID 163472802

IUPACiodo 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
SMILESO=C(NC1(C(=O)OI)CCCCC1)c1ccc[nH]c1=O
InChIInChI=1S/C13H15IN2O4/c14-20-12(19)13(6-2-1-3-7-13)16-11(18)9-5-4-8-15-10(9)17/h4-5,8H,1-3,6-7H2,(H,15,17)(H,16,18)
InChIKeyBXYNHSMUFINGLO-UHFFFAOYSA-N
MW390.18 g/mol
LogP1.70
Rot. Bonds3

About iodo 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate

iodo 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate (PubChem CID 163472802) has the molecular formula C13H15IN2O4 and a molecular weight of 390.18 g/mol. Its IUPAC name is iodo 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameiodo 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
PubChem CID163472802
Molecular FormulaC13H15IN2O4
Molecular Weight390.18 g/mol
Exact Mass390.01
IUPAC Nameiodo 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
SMILESO=C(NC1(C(=O)OI)CCCCC1)c1ccc[nH]c1=O
InChIInChI=1S/C13H15IN2O4/c14-20-12(19)13(6-2-1-3-7-13)16-11(18)9-5-4-8-15-10(9)17/h4-5,8H,1-3,6-7H2,(H,15,17)(H,16,18)
InChIKeyBXYNHSMUFINGLO-UHFFFAOYSA-N
XLogP1.70
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.18
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iodo 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of iodo 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate (CID 163472802) is iodo 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for iodo 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for iodo 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate is O=C(NC1(C(=O)OI)CCCCC1)c1ccc[nH]c1=O.
What is the InChIKey of iodo 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate?
The InChIKey is BXYNHSMUFINGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O4/c14-20-12(19)13(6-2-1-3-7-13)16-11(18)9-5-4-8-15-10(9)17/h4-5,8H,1-3,6-7H2,(H,15,17)(H,16,18).
What are the key properties of iodo 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate?
iodo 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate has a molecular weight of 390.18 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 163472802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).