3-(1-chloro-2,5-dihydroxypyrrol-3-yl)-2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile

C12H14ClN5O2 — CID 91409179

IUPAC3-(1-chloro-2,5-dihydroxypyrrol-3-yl)-2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile
SMILESCC(C)(C#N)/N=N/C(C)(C#N)Cc1cc(O)n(Cl)c1O
InChIInChI=1S/C12H14ClN5O2/c1-11(2,6-14)16-17-12(3,7-15)5-8-4-9(19)18(13)10(8)20/h4,19-20H,5H2,1-3H3/b17-16+
InChIKeyRPHNZAPKDHQCRF-WUKNDPDISA-N
MW295.73 g/mol
LogP2.48
Rot. Bonds4

About 3-(1-chloro-2,5-dihydroxypyrrol-3-yl)-2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile

3-(1-chloro-2,5-dihydroxypyrrol-3-yl)-2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile (PubChem CID 91409179) has the molecular formula C12H14ClN5O2 and a molecular weight of 295.73 g/mol. Its IUPAC name is 3-(1-chloro-2,5-dihydroxypyrrol-3-yl)-2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(1-chloro-2,5-dihydroxypyrrol-3-yl)-2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile
PubChem CID91409179
Molecular FormulaC12H14ClN5O2
Molecular Weight295.73 g/mol
Exact Mass295.08
IUPAC Name3-(1-chloro-2,5-dihydroxypyrrol-3-yl)-2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile
SMILESCC(C)(C#N)/N=N/C(C)(C#N)Cc1cc(O)n(Cl)c1O
InChIInChI=1S/C12H14ClN5O2/c1-11(2,6-14)16-17-12(3,7-15)5-8-4-9(19)18(13)10(8)20/h4,19-20H,5H2,1-3H3/b17-16+
InChIKeyRPHNZAPKDHQCRF-WUKNDPDISA-N
XLogP2.48
TPSA117.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-chloro-2,5-dihydroxypyrrol-3-yl)-2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile?
The IUPAC name of 3-(1-chloro-2,5-dihydroxypyrrol-3-yl)-2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile (CID 91409179) is 3-(1-chloro-2,5-dihydroxypyrrol-3-yl)-2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(1-chloro-2,5-dihydroxypyrrol-3-yl)-2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile?
The canonical SMILES for 3-(1-chloro-2,5-dihydroxypyrrol-3-yl)-2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile is CC(C)(C#N)/N=N/C(C)(C#N)Cc1cc(O)n(Cl)c1O.
What is the InChIKey of 3-(1-chloro-2,5-dihydroxypyrrol-3-yl)-2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile?
The InChIKey is RPHNZAPKDHQCRF-WUKNDPDISA-N. The full InChI is InChI=1S/C12H14ClN5O2/c1-11(2,6-14)16-17-12(3,7-15)5-8-4-9(19)18(13)10(8)20/h4,19-20H,5H2,1-3H3/b17-16+.
What are the key properties of 3-(1-chloro-2,5-dihydroxypyrrol-3-yl)-2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile?
3-(1-chloro-2,5-dihydroxypyrrol-3-yl)-2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile has a molecular weight of 295.73 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloro-2,5-dihydroxypyrrol-3-yl)-2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile is sourced from PubChem (CID 91409179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).