potassium;2-bromoethanol;4-nitro-1H-indole;2-(4-nitroindol-1-yl)ethanol;hydroxide

C20H22BrKN4O7 — CID 158158397

IUPACpotassium;2-bromoethanol;4-nitro-1H-indole;2-(4-nitroindol-1-yl)ethanol;hydroxide
SMILESO=[N+]([O-])c1cccc2[nH]ccc12.O=[N+]([O-])c1cccc2c1ccn2CCO.OCCBr.[K+].[OH-]
InChIInChI=1S/C10H10N2O3.C8H6N2O2.C2H5BrO.K.H2O/c13-7-6-11-5-4-8-9(11)2-1-3-10(8)12(14)15;11-10(12)8-3-1-2-7-6(8)4-5-9-7;3-1-2-4;;/h1-5,13H,6-7H2;1-5,9H;4H,1-2H2;;1H2/q;;;+1;/p-1
InChIKeyFVYYQCCDMIQHNR-UHFFFAOYSA-M
MW549.42 g/mol
LogP0.82
Rot. Bonds5

About potassium;2-bromoethanol;4-nitro-1H-indole;2-(4-nitroindol-1-yl)ethanol;hydroxide

potassium;2-bromoethanol;4-nitro-1H-indole;2-(4-nitroindol-1-yl)ethanol;hydroxide (PubChem CID 158158397) has the molecular formula C20H22BrKN4O7 and a molecular weight of 549.42 g/mol. Its IUPAC name is potassium;2-bromoethanol;4-nitro-1H-indole;2-(4-nitroindol-1-yl)ethanol;hydroxide.

Molecular Properties

Compound Namepotassium;2-bromoethanol;4-nitro-1H-indole;2-(4-nitroindol-1-yl)ethanol;hydroxide
PubChem CID158158397
Molecular FormulaC20H22BrKN4O7
Molecular Weight549.42 g/mol
Exact Mass548.03
IUPAC Namepotassium;2-bromoethanol;4-nitro-1H-indole;2-(4-nitroindol-1-yl)ethanol;hydroxide
SMILESO=[N+]([O-])c1cccc2[nH]ccc12.O=[N+]([O-])c1cccc2c1ccn2CCO.OCCBr.[K+].[OH-]
InChIInChI=1S/C10H10N2O3.C8H6N2O2.C2H5BrO.K.H2O/c13-7-6-11-5-4-8-9(11)2-1-3-10(8)12(14)15;11-10(12)8-3-1-2-7-6(8)4-5-9-7;3-1-2-4;;/h1-5,13H,6-7H2;1-5,9H;4H,1-2H2;;1H2/q;;;+1;/p-1
InChIKeyFVYYQCCDMIQHNR-UHFFFAOYSA-M
XLogP0.82
TPSA177.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.42
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 potassium;2-bromoethanol;4-nitro-1H-indole;2-(4-nitroindol-1-yl)ethanol;hydroxide?
The IUPAC name of potassium;2-bromoethanol;4-nitro-1H-indole;2-(4-nitroindol-1-yl)ethanol;hydroxide (CID 158158397) is potassium;2-bromoethanol;4-nitro-1H-indole;2-(4-nitroindol-1-yl)ethanol;hydroxide.
What is the SMILES notation for potassium;2-bromoethanol;4-nitro-1H-indole;2-(4-nitroindol-1-yl)ethanol;hydroxide?
The canonical SMILES for potassium;2-bromoethanol;4-nitro-1H-indole;2-(4-nitroindol-1-yl)ethanol;hydroxide is O=[N+]([O-])c1cccc2[nH]ccc12.O=[N+]([O-])c1cccc2c1ccn2CCO.OCCBr.[K+].[OH-].
What is the InChIKey of potassium;2-bromoethanol;4-nitro-1H-indole;2-(4-nitroindol-1-yl)ethanol;hydroxide?
The InChIKey is FVYYQCCDMIQHNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10N2O3.C8H6N2O2.C2H5BrO.K.H2O/c13-7-6-11-5-4-8-9(11)2-1-3-10(8)12(14)15;11-10(12)8-3-1-2-7-6(8)4-5-9-7;3-1-2-4;;/h1-5,13H,6-7H2;1-5,9H;4H,1-2H2;;1H2/q;;;+1;/p-1.
What are the key properties of potassium;2-bromoethanol;4-nitro-1H-indole;2-(4-nitroindol-1-yl)ethanol;hydroxide?
potassium;2-bromoethanol;4-nitro-1H-indole;2-(4-nitroindol-1-yl)ethanol;hydroxide has a molecular weight of 549.42 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-bromoethanol;4-nitro-1H-indole;2-(4-nitroindol-1-yl)ethanol;hydroxide is sourced from PubChem (CID 158158397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).