3-[(E)-3-iodoprop-2-enoxy]-7-nitro-10H-phenothiazine

C15H11IN2O3S — CID 70688674

IUPAC3-[(E)-3-iodoprop-2-enoxy]-7-nitro-10H-phenothiazine
SMILESO=[N+]([O-])c1ccc2c(c1)Sc1cc(OC/C=C/I)ccc1N2
InChIInChI=1S/C15H11IN2O3S/c16-6-1-7-21-11-3-5-13-15(9-11)22-14-8-10(18(19)20)2-4-12(14)17-13/h1-6,8-9,17H,7H2/b6-1+
InChIKeyGHKVPEDYAXRJJK-LZCJLJQNSA-N
MW426.24 g/mol
LogP5.13
Rot. Bonds4

About 3-[(E)-3-iodoprop-2-enoxy]-7-nitro-10H-phenothiazine

3-[(E)-3-iodoprop-2-enoxy]-7-nitro-10H-phenothiazine (PubChem CID 70688674) has the molecular formula C15H11IN2O3S and a molecular weight of 426.24 g/mol. Its IUPAC name is 3-[(E)-3-iodoprop-2-enoxy]-7-nitro-10H-phenothiazine.

Molecular Properties

Compound Name3-[(E)-3-iodoprop-2-enoxy]-7-nitro-10H-phenothiazine
PubChem CID70688674
Molecular FormulaC15H11IN2O3S
Molecular Weight426.24 g/mol
Exact Mass425.95
IUPAC Name3-[(E)-3-iodoprop-2-enoxy]-7-nitro-10H-phenothiazine
SMILESO=[N+]([O-])c1ccc2c(c1)Sc1cc(OC/C=C/I)ccc1N2
InChIInChI=1S/C15H11IN2O3S/c16-6-1-7-21-11-3-5-13-15(9-11)22-14-8-10(18(19)20)2-4-12(14)17-13/h1-6,8-9,17H,7H2/b6-1+
InChIKeyGHKVPEDYAXRJJK-LZCJLJQNSA-N
XLogP5.13
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.24
LogP ≤ 55.13
H-Bond Donors ≤ 51
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 3-[(E)-3-iodoprop-2-enoxy]-7-nitro-10H-phenothiazine?
The IUPAC name of 3-[(E)-3-iodoprop-2-enoxy]-7-nitro-10H-phenothiazine (CID 70688674) is 3-[(E)-3-iodoprop-2-enoxy]-7-nitro-10H-phenothiazine.
What is the SMILES notation for 3-[(E)-3-iodoprop-2-enoxy]-7-nitro-10H-phenothiazine?
The canonical SMILES for 3-[(E)-3-iodoprop-2-enoxy]-7-nitro-10H-phenothiazine is O=[N+]([O-])c1ccc2c(c1)Sc1cc(OC/C=C/I)ccc1N2.
What is the InChIKey of 3-[(E)-3-iodoprop-2-enoxy]-7-nitro-10H-phenothiazine?
The InChIKey is GHKVPEDYAXRJJK-LZCJLJQNSA-N. The full InChI is InChI=1S/C15H11IN2O3S/c16-6-1-7-21-11-3-5-13-15(9-11)22-14-8-10(18(19)20)2-4-12(14)17-13/h1-6,8-9,17H,7H2/b6-1+.
What are the key properties of 3-[(E)-3-iodoprop-2-enoxy]-7-nitro-10H-phenothiazine?
3-[(E)-3-iodoprop-2-enoxy]-7-nitro-10H-phenothiazine has a molecular weight of 426.24 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-iodoprop-2-enoxy]-7-nitro-10H-phenothiazine is sourced from PubChem (CID 70688674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).