4-iodo-2-(4-nitrobutyl)phenol

C10H12INO3 — CID 125493331

IUPAC4-iodo-2-(4-nitrobutyl)phenol
SMILESO=[N+]([O-])CCCCc1cc(I)ccc1O
InChIInChI=1S/C10H12INO3/c11-9-4-5-10(13)8(7-9)3-1-2-6-12(14)15/h4-5,7,13H,1-3,6H2
InChIKeySFJWMGCMEAADOI-UHFFFAOYSA-N
MW321.11 g/mol
LogP2.60
Rot. Bonds5

About 4-iodo-2-(4-nitrobutyl)phenol

4-iodo-2-(4-nitrobutyl)phenol (PubChem CID 125493331) has the molecular formula C10H12INO3 and a molecular weight of 321.11 g/mol. Its IUPAC name is 4-iodo-2-(4-nitrobutyl)phenol.

Molecular Properties

Compound Name4-iodo-2-(4-nitrobutyl)phenol
PubChem CID125493331
Molecular FormulaC10H12INO3
Molecular Weight321.11 g/mol
Exact Mass320.99
IUPAC Name4-iodo-2-(4-nitrobutyl)phenol
SMILESO=[N+]([O-])CCCCc1cc(I)ccc1O
InChIInChI=1S/C10H12INO3/c11-9-4-5-10(13)8(7-9)3-1-2-6-12(14)15/h4-5,7,13H,1-3,6H2
InChIKeySFJWMGCMEAADOI-UHFFFAOYSA-N
XLogP2.60
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.11
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-iodo-2-(4-nitrobutyl)phenol?
The IUPAC name of 4-iodo-2-(4-nitrobutyl)phenol (CID 125493331) is 4-iodo-2-(4-nitrobutyl)phenol.
What is the SMILES notation for 4-iodo-2-(4-nitrobutyl)phenol?
The canonical SMILES for 4-iodo-2-(4-nitrobutyl)phenol is O=[N+]([O-])CCCCc1cc(I)ccc1O.
What is the InChIKey of 4-iodo-2-(4-nitrobutyl)phenol?
The InChIKey is SFJWMGCMEAADOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12INO3/c11-9-4-5-10(13)8(7-9)3-1-2-6-12(14)15/h4-5,7,13H,1-3,6H2.
What are the key properties of 4-iodo-2-(4-nitrobutyl)phenol?
4-iodo-2-(4-nitrobutyl)phenol has a molecular weight of 321.11 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-(4-nitrobutyl)phenol is sourced from PubChem (CID 125493331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).