1-(6-fluoro-4-iodo-3-pyridinyl)ethyl-methylcarbamic acid

C9H10FIN2O2 — CID 66738602

IUPAC1-(6-fluoro-4-iodo-3-pyridinyl)ethyl-methylcarbamic acid
SMILESCC(c1cnc(F)cc1I)N(C)C(=O)O
InChIInChI=1S/C9H10FIN2O2/c1-5(13(2)9(14)15)6-4-12-8(10)3-7(6)11/h3-5H,1-2H3,(H,14,15)
InChIKeyXGKOSOWCLLDAHJ-UHFFFAOYSA-N
MW324.09 g/mol
LogP2.50
Rot. Bonds2

About 1-(6-fluoro-4-iodo-3-pyridinyl)ethyl-methylcarbamic acid

1-(6-fluoro-4-iodo-3-pyridinyl)ethyl-methylcarbamic acid (PubChem CID 66738602) has the molecular formula C9H10FIN2O2 and a molecular weight of 324.09 g/mol. Its IUPAC name is 1-(6-fluoro-4-iodo-3-pyridinyl)ethyl-methylcarbamic acid.

Molecular Properties

Compound Name1-(6-fluoro-4-iodo-3-pyridinyl)ethyl-methylcarbamic acid
PubChem CID66738602
Molecular FormulaC9H10FIN2O2
Molecular Weight324.09 g/mol
Exact Mass323.98
IUPAC Name1-(6-fluoro-4-iodo-3-pyridinyl)ethyl-methylcarbamic acid
SMILESCC(c1cnc(F)cc1I)N(C)C(=O)O
InChIInChI=1S/C9H10FIN2O2/c1-5(13(2)9(14)15)6-4-12-8(10)3-7(6)11/h3-5H,1-2H3,(H,14,15)
InChIKeyXGKOSOWCLLDAHJ-UHFFFAOYSA-N
XLogP2.50
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.09
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-fluoro-4-iodo-3-pyridinyl)ethyl-methylcarbamic acid?
The IUPAC name of 1-(6-fluoro-4-iodo-3-pyridinyl)ethyl-methylcarbamic acid (CID 66738602) is 1-(6-fluoro-4-iodo-3-pyridinyl)ethyl-methylcarbamic acid.
What is the SMILES notation for 1-(6-fluoro-4-iodo-3-pyridinyl)ethyl-methylcarbamic acid?
The canonical SMILES for 1-(6-fluoro-4-iodo-3-pyridinyl)ethyl-methylcarbamic acid is CC(c1cnc(F)cc1I)N(C)C(=O)O.
What is the InChIKey of 1-(6-fluoro-4-iodo-3-pyridinyl)ethyl-methylcarbamic acid?
The InChIKey is XGKOSOWCLLDAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FIN2O2/c1-5(13(2)9(14)15)6-4-12-8(10)3-7(6)11/h3-5H,1-2H3,(H,14,15).
What are the key properties of 1-(6-fluoro-4-iodo-3-pyridinyl)ethyl-methylcarbamic acid?
1-(6-fluoro-4-iodo-3-pyridinyl)ethyl-methylcarbamic acid has a molecular weight of 324.09 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-4-iodo-3-pyridinyl)ethyl-methylcarbamic acid is sourced from PubChem (CID 66738602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).