4-fluoro-3-iodo-2-nitro-1-pyrimidin-2-ylindole

C12H6FIN4O2 — CID 139188436

IUPAC4-fluoro-3-iodo-2-nitro-1-pyrimidin-2-ylindole
SMILESO=[N+]([O-])c1c(I)c2c(F)cccc2n1-c1ncccn1
InChIInChI=1S/C12H6FIN4O2/c13-7-3-1-4-8-9(7)10(14)11(18(19)20)17(8)12-15-5-2-6-16-12/h1-6H
InChIKeyMFBPDOMKTVLLDA-UHFFFAOYSA-N
MW384.11 g/mol
LogP3.07
Rot. Bonds2

About 4-fluoro-3-iodo-2-nitro-1-pyrimidin-2-ylindole

4-fluoro-3-iodo-2-nitro-1-pyrimidin-2-ylindole (PubChem CID 139188436) has the molecular formula C12H6FIN4O2 and a molecular weight of 384.11 g/mol. Its IUPAC name is 4-fluoro-3-iodo-2-nitro-1-pyrimidin-2-ylindole.

Molecular Properties

Compound Name4-fluoro-3-iodo-2-nitro-1-pyrimidin-2-ylindole
PubChem CID139188436
Molecular FormulaC12H6FIN4O2
Molecular Weight384.11 g/mol
Exact Mass383.95
IUPAC Name4-fluoro-3-iodo-2-nitro-1-pyrimidin-2-ylindole
SMILESO=[N+]([O-])c1c(I)c2c(F)cccc2n1-c1ncccn1
InChIInChI=1S/C12H6FIN4O2/c13-7-3-1-4-8-9(7)10(14)11(18(19)20)17(8)12-15-5-2-6-16-12/h1-6H
InChIKeyMFBPDOMKTVLLDA-UHFFFAOYSA-N
XLogP3.07
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.11
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-iodo-2-nitro-1-pyrimidin-2-ylindole?
The IUPAC name of 4-fluoro-3-iodo-2-nitro-1-pyrimidin-2-ylindole (CID 139188436) is 4-fluoro-3-iodo-2-nitro-1-pyrimidin-2-ylindole.
What is the SMILES notation for 4-fluoro-3-iodo-2-nitro-1-pyrimidin-2-ylindole?
The canonical SMILES for 4-fluoro-3-iodo-2-nitro-1-pyrimidin-2-ylindole is O=[N+]([O-])c1c(I)c2c(F)cccc2n1-c1ncccn1.
What is the InChIKey of 4-fluoro-3-iodo-2-nitro-1-pyrimidin-2-ylindole?
The InChIKey is MFBPDOMKTVLLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6FIN4O2/c13-7-3-1-4-8-9(7)10(14)11(18(19)20)17(8)12-15-5-2-6-16-12/h1-6H.
What are the key properties of 4-fluoro-3-iodo-2-nitro-1-pyrimidin-2-ylindole?
4-fluoro-3-iodo-2-nitro-1-pyrimidin-2-ylindole has a molecular weight of 384.11 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-iodo-2-nitro-1-pyrimidin-2-ylindole is sourced from PubChem (CID 139188436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).