potassium;2-methylpropan-2-olate;N-[3-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]acetamide

C19H21KN4O4 — CID 158847046

IUPACpotassium;2-methylpropan-2-olate;N-[3-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2cc3cc([N+](=O)[O-])cnc3[nH]2)c1.CC(C)(C)[O-].[K+]
InChIInChI=1S/C15H12N4O3.C4H9O.K/c1-9(20)17-12-4-2-3-10(5-12)14-7-11-6-13(19(21)22)8-16-15(11)18-14;1-4(2,3)5;/h2-8H,1H3,(H,16,18)(H,17,20);1-3H3;/q;-1;+1
InChIKeyIYYTVKCQOOPPRI-UHFFFAOYSA-N
MW408.50 g/mol
LogP0.25
Rot. Bonds3

About potassium;2-methylpropan-2-olate;N-[3-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]acetamide

potassium;2-methylpropan-2-olate;N-[3-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]acetamide (PubChem CID 158847046) has the molecular formula C19H21KN4O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is potassium;2-methylpropan-2-olate;N-[3-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]acetamide.

Molecular Properties

Compound Namepotassium;2-methylpropan-2-olate;N-[3-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]acetamide
PubChem CID158847046
Molecular FormulaC19H21KN4O4
Molecular Weight408.50 g/mol
Exact Mass408.12
IUPAC Namepotassium;2-methylpropan-2-olate;N-[3-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2cc3cc([N+](=O)[O-])cnc3[nH]2)c1.CC(C)(C)[O-].[K+]
InChIInChI=1S/C15H12N4O3.C4H9O.K/c1-9(20)17-12-4-2-3-10(5-12)14-7-11-6-13(19(21)22)8-16-15(11)18-14;1-4(2,3)5;/h2-8H,1H3,(H,16,18)(H,17,20);1-3H3;/q;-1;+1
InChIKeyIYYTVKCQOOPPRI-UHFFFAOYSA-N
XLogP0.25
TPSA123.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 potassium;2-methylpropan-2-olate;N-[3-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]acetamide?
The IUPAC name of potassium;2-methylpropan-2-olate;N-[3-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]acetamide (CID 158847046) is potassium;2-methylpropan-2-olate;N-[3-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]acetamide.
What is the SMILES notation for potassium;2-methylpropan-2-olate;N-[3-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]acetamide?
The canonical SMILES for potassium;2-methylpropan-2-olate;N-[3-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]acetamide is CC(=O)Nc1cccc(-c2cc3cc([N+](=O)[O-])cnc3[nH]2)c1.CC(C)(C)[O-].[K+].
What is the InChIKey of potassium;2-methylpropan-2-olate;N-[3-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]acetamide?
The InChIKey is IYYTVKCQOOPPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3.C4H9O.K/c1-9(20)17-12-4-2-3-10(5-12)14-7-11-6-13(19(21)22)8-16-15(11)18-14;1-4(2,3)5;/h2-8H,1H3,(H,16,18)(H,17,20);1-3H3;/q;-1;+1.
What are the key properties of potassium;2-methylpropan-2-olate;N-[3-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]acetamide?
potassium;2-methylpropan-2-olate;N-[3-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]acetamide has a molecular weight of 408.50 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-methylpropan-2-olate;N-[3-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]acetamide is sourced from PubChem (CID 158847046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).