4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-nitrosoethyl]aniline

C18H16N4O — CID 118857926

IUPAC4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-nitrosoethyl]aniline
SMILESNc1ccc(C(CC2c3ccccc3-c3cncn32)N=O)cc1
InChIInChI=1S/C18H16N4O/c19-13-7-5-12(6-8-13)16(21-23)9-17-14-3-1-2-4-15(14)18-10-20-11-22(17)18/h1-8,10-11,16-17H,9,19H2
InChIKeyGKEQAPDXRIRLCY-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.93
Rot. Bonds4

About 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-nitrosoethyl]aniline

4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-nitrosoethyl]aniline (PubChem CID 118857926) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-nitrosoethyl]aniline.

Molecular Properties

Compound Name4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-nitrosoethyl]aniline
PubChem CID118857926
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-nitrosoethyl]aniline
SMILESNc1ccc(C(CC2c3ccccc3-c3cncn32)N=O)cc1
InChIInChI=1S/C18H16N4O/c19-13-7-5-12(6-8-13)16(21-23)9-17-14-3-1-2-4-15(14)18-10-20-11-22(17)18/h1-8,10-11,16-17H,9,19H2
InChIKeyGKEQAPDXRIRLCY-UHFFFAOYSA-N
XLogP3.93
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-nitrosoethyl]-1,3-thiazole
CID 121322059
2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(2-phenyl-1-benzofuran-5-yl)ethanol
CID 134339562
4-[(1R)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidine-1-carboxylic acid
CID 118690862
2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-nitrophenyl]propanedioic acid
CID 151136324
1-(4-aminophenyl)-3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]urea
CID 134195315
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 142300346
(2S)-N-[[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]methyl]-2-phenylpropanamide
CID 145351978
2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1,3-thiazol-5-yl)ethanol
CID 70874895
1-(1,2-benzothiazol-5-yl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 134339527
(5R)-5-phenyl-5H-imidazo[5,1-a]isoindole
CID 137390311
(1S)-1-(2-adamantyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
CID 122499160
2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1H-imidazol-2-yl)ethanol
CID 66558971

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-nitrosoethyl]aniline?
The IUPAC name of 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-nitrosoethyl]aniline (CID 118857926) is 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-nitrosoethyl]aniline.
What is the SMILES notation for 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-nitrosoethyl]aniline?
The canonical SMILES for 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-nitrosoethyl]aniline is Nc1ccc(C(CC2c3ccccc3-c3cncn32)N=O)cc1.
What is the InChIKey of 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-nitrosoethyl]aniline?
The InChIKey is GKEQAPDXRIRLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c19-13-7-5-12(6-8-13)16(21-23)9-17-14-3-1-2-4-15(14)18-10-20-11-22(17)18/h1-8,10-11,16-17H,9,19H2.
What are the key properties of 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-nitrosoethyl]aniline?
4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-nitrosoethyl]aniline has a molecular weight of 304.35 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-nitrosoethyl]aniline is sourced from PubChem (CID 118857926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).