5-(3-aminophenyl)-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol

C18H18N4O2 — CID 135869648

IUPAC5-(3-aminophenyl)-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol
SMILESCN1CCc2c(-c3cccc(N)c3)cc3c(N=O)c(O)[nH]c3c2C1
InChIInChI=1S/C18H18N4O2/c1-22-6-5-12-13(10-3-2-4-11(19)7-10)8-14-16(15(12)9-22)20-18(23)17(14)21-24/h2-4,7-8,20,23H,5-6,9,19H2,1H3
InChIKeyZIXAHXFWHGMBSA-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.51
Rot. Bonds2

About 5-(3-aminophenyl)-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol

5-(3-aminophenyl)-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol (PubChem CID 135869648) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 5-(3-aminophenyl)-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol.

Molecular Properties

Compound Name5-(3-aminophenyl)-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol
PubChem CID135869648
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name5-(3-aminophenyl)-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol
SMILESCN1CCc2c(-c3cccc(N)c3)cc3c(N=O)c(O)[nH]c3c2C1
InChIInChI=1S/C18H18N4O2/c1-22-6-5-12-13(10-3-2-4-11(19)7-10)8-14-16(15(12)9-22)20-18(23)17(14)21-24/h2-4,7-8,20,23H,5-6,9,19H2,1H3
InChIKeyZIXAHXFWHGMBSA-UHFFFAOYSA-N
XLogP3.51
TPSA94.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminophenyl)-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol?
The IUPAC name of 5-(3-aminophenyl)-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol (CID 135869648) is 5-(3-aminophenyl)-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol.
What is the SMILES notation for 5-(3-aminophenyl)-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol?
The canonical SMILES for 5-(3-aminophenyl)-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol is CN1CCc2c(-c3cccc(N)c3)cc3c(N=O)c(O)[nH]c3c2C1.
What is the InChIKey of 5-(3-aminophenyl)-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol?
The InChIKey is ZIXAHXFWHGMBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-22-6-5-12-13(10-3-2-4-11(19)7-10)8-14-16(15(12)9-22)20-18(23)17(14)21-24/h2-4,7-8,20,23H,5-6,9,19H2,1H3.
What are the key properties of 5-(3-aminophenyl)-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol?
5-(3-aminophenyl)-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol has a molecular weight of 322.37 g/mol, XLogP of 3.51, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminophenyl)-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol is sourced from PubChem (CID 135869648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).