2,2,2-trichloro-1-[1-[(2S)-1-diazenylpentan-2-yl]-4-iodopyrrol-2-yl]ethanone

C11H13Cl3IN3O — CID 89494042

IUPAC2,2,2-trichloro-1-[1-[(2S)-1-diazenylpentan-2-yl]-4-iodopyrrol-2-yl]ethanone
SMILES[H]/N=N/C[C@H](CCC)n1cc(I)cc1C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H13Cl3IN3O/c1-2-3-8(5-17-16)18-6-7(15)4-9(18)10(19)11(12,13)14/h4,6,8,16H,2-3,5H2,1H3/b17-16+/t8-/m0/s1
InChIKeyPZPWPWPVPHYKOW-ZQHZZJAZSA-N
MW436.51 g/mol
LogP5.02
Rot. Bonds6

About 2,2,2-trichloro-1-[1-[(2S)-1-diazenylpentan-2-yl]-4-iodopyrrol-2-yl]ethanone

2,2,2-trichloro-1-[1-[(2S)-1-diazenylpentan-2-yl]-4-iodopyrrol-2-yl]ethanone (PubChem CID 89494042) has the molecular formula C11H13Cl3IN3O and a molecular weight of 436.51 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[1-[(2S)-1-diazenylpentan-2-yl]-4-iodopyrrol-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-[1-[(2S)-1-diazenylpentan-2-yl]-4-iodopyrrol-2-yl]ethanone
PubChem CID89494042
Molecular FormulaC11H13Cl3IN3O
Molecular Weight436.51 g/mol
Exact Mass434.92
IUPAC Name2,2,2-trichloro-1-[1-[(2S)-1-diazenylpentan-2-yl]-4-iodopyrrol-2-yl]ethanone
SMILES[H]/N=N/C[C@H](CCC)n1cc(I)cc1C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H13Cl3IN3O/c1-2-3-8(5-17-16)18-6-7(15)4-9(18)10(19)11(12,13)14/h4,6,8,16H,2-3,5H2,1H3/b17-16+/t8-/m0/s1
InChIKeyPZPWPWPVPHYKOW-ZQHZZJAZSA-N
XLogP5.02
TPSA58.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-[1-[(2S)-1-diazenylpentan-2-yl]-4-iodopyrrol-2-yl]ethanone?
The IUPAC name of 2,2,2-trichloro-1-[1-[(2S)-1-diazenylpentan-2-yl]-4-iodopyrrol-2-yl]ethanone (CID 89494042) is 2,2,2-trichloro-1-[1-[(2S)-1-diazenylpentan-2-yl]-4-iodopyrrol-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-[1-[(2S)-1-diazenylpentan-2-yl]-4-iodopyrrol-2-yl]ethanone?
The canonical SMILES for 2,2,2-trichloro-1-[1-[(2S)-1-diazenylpentan-2-yl]-4-iodopyrrol-2-yl]ethanone is [H]/N=N/C[C@H](CCC)n1cc(I)cc1C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-[1-[(2S)-1-diazenylpentan-2-yl]-4-iodopyrrol-2-yl]ethanone?
The InChIKey is PZPWPWPVPHYKOW-ZQHZZJAZSA-N. The full InChI is InChI=1S/C11H13Cl3IN3O/c1-2-3-8(5-17-16)18-6-7(15)4-9(18)10(19)11(12,13)14/h4,6,8,16H,2-3,5H2,1H3/b17-16+/t8-/m0/s1.
What are the key properties of 2,2,2-trichloro-1-[1-[(2S)-1-diazenylpentan-2-yl]-4-iodopyrrol-2-yl]ethanone?
2,2,2-trichloro-1-[1-[(2S)-1-diazenylpentan-2-yl]-4-iodopyrrol-2-yl]ethanone has a molecular weight of 436.51 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[1-[(2S)-1-diazenylpentan-2-yl]-4-iodopyrrol-2-yl]ethanone is sourced from PubChem (CID 89494042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).