3-[(E)-3-(125I)iodoprop-2-enoxy]-7-nitro-10H-phenothiazine

C15H11IN2O3S — CID 158257225

IUPAC3-[(E)-3-(125I)iodoprop-2-enoxy]-7-nitro-10H-phenothiazine
SMILESO=[N+]([O-])c1ccc2c(c1)Sc1cc(OC/C=C/[125I])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+/i16-2
InChIKeyGHKVPEDYAXRJJK-NBCZCSCYSA-N
MW424.24 g/mol
LogP5.13
Rot. Bonds4

About 3-[(E)-3-(125I)iodoprop-2-enoxy]-7-nitro-10H-phenothiazine

3-[(E)-3-(125I)iodoprop-2-enoxy]-7-nitro-10H-phenothiazine (PubChem CID 158257225) has the molecular formula C15H11IN2O3S and a molecular weight of 424.24 g/mol. Its IUPAC name is 3-[(E)-3-(125I)iodoprop-2-enoxy]-7-nitro-10H-phenothiazine.

Molecular Properties

Compound Name3-[(E)-3-(125I)iodoprop-2-enoxy]-7-nitro-10H-phenothiazine
PubChem CID158257225
Molecular FormulaC15H11IN2O3S
Molecular Weight424.24 g/mol
Exact Mass423.95
IUPAC Name3-[(E)-3-(125I)iodoprop-2-enoxy]-7-nitro-10H-phenothiazine
SMILESO=[N+]([O-])c1ccc2c(c1)Sc1cc(OC/C=C/[125I])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+/i16-2
InChIKeyGHKVPEDYAXRJJK-NBCZCSCYSA-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 ≤ 500424.24
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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Related Compounds

3,7-bis(4-nitrophenyl)-10H-phenothiazine
CID 122381288
2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(7-nitro-10H-phenothiazin-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
CID 146458491
3,7-bis[(4-nitrophenyl)sulfanyl]-10H-phenothiazine
CID 166524002
1-[(E)-4-bromobut-2-enoxy]-3-nitrobenzene
CID 59809877
2-(7-nitro-4H-1,4-benzothiazin-3-yl)acetic acid
CID 141221378
1-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoxy]benzene
CID 6377413
1-nitro-4-[(E)-4-phenylmethoxybut-2-enoxy]benzene
CID 100966430
(E)-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine
CID 66046792
1-chloro-2-fluoro-4-[2-(4-nitrophenyl)ethoxy]benzene
CID 82727336
3-nitro-10H-phenothiazine-1-carbonitrile
CID 95564360
2-(2-chloro-5-nitrophenoxy)acetaldehyde
CID 63990784
1-nitro-4-(4-prop-2-enoxyphenyl)sulfanylbenzene
CID 90378892

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(125I)iodoprop-2-enoxy]-7-nitro-10H-phenothiazine?
The IUPAC name of 3-[(E)-3-(125I)iodoprop-2-enoxy]-7-nitro-10H-phenothiazine (CID 158257225) is 3-[(E)-3-(125I)iodoprop-2-enoxy]-7-nitro-10H-phenothiazine.
What is the SMILES notation for 3-[(E)-3-(125I)iodoprop-2-enoxy]-7-nitro-10H-phenothiazine?
The canonical SMILES for 3-[(E)-3-(125I)iodoprop-2-enoxy]-7-nitro-10H-phenothiazine is O=[N+]([O-])c1ccc2c(c1)Sc1cc(OC/C=C/[125I])ccc1N2.
What is the InChIKey of 3-[(E)-3-(125I)iodoprop-2-enoxy]-7-nitro-10H-phenothiazine?
The InChIKey is GHKVPEDYAXRJJK-NBCZCSCYSA-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+/i16-2.
What are the key properties of 3-[(E)-3-(125I)iodoprop-2-enoxy]-7-nitro-10H-phenothiazine?
3-[(E)-3-(125I)iodoprop-2-enoxy]-7-nitro-10H-phenothiazine has a molecular weight of 424.24 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-(125I)iodoprop-2-enoxy]-7-nitro-10H-phenothiazine is sourced from PubChem (CID 158257225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).