2-[9-amino-2-(cyclobutadienyl)-1-hydroxypyrrolo[3,4-b]quinolin-5-yl]benzonitrile

C22H14N4O — CID 136653565

IUPAC2-[9-amino-2-(cyclobutadienyl)-1-hydroxypyrrolo[3,4-b]quinolin-5-yl]benzonitrile
SMILESN#Cc1ccccc1-c1cccc2c(N)c3c(O)n(C4=CC=C4)cc3nc12
InChIInChI=1S/C22H14N4O/c23-11-13-5-1-2-8-15(13)16-9-4-10-17-20(24)19-18(25-21(16)17)12-26(22(19)27)14-6-3-7-14/h1-10,12,27H,24H2
InChIKeyVICKIJOOTGCTAP-UHFFFAOYSA-N
MW350.38 g/mol
LogP4.43
Rot. Bonds2

About 2-[9-amino-2-(cyclobutadienyl)-1-hydroxypyrrolo[3,4-b]quinolin-5-yl]benzonitrile

2-[9-amino-2-(cyclobutadienyl)-1-hydroxypyrrolo[3,4-b]quinolin-5-yl]benzonitrile (PubChem CID 136653565) has the molecular formula C22H14N4O and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-[9-amino-2-(cyclobutadienyl)-1-hydroxypyrrolo[3,4-b]quinolin-5-yl]benzonitrile.

Molecular Properties

Compound Name2-[9-amino-2-(cyclobutadienyl)-1-hydroxypyrrolo[3,4-b]quinolin-5-yl]benzonitrile
PubChem CID136653565
Molecular FormulaC22H14N4O
Molecular Weight350.38 g/mol
Exact Mass350.12
IUPAC Name2-[9-amino-2-(cyclobutadienyl)-1-hydroxypyrrolo[3,4-b]quinolin-5-yl]benzonitrile
SMILESN#Cc1ccccc1-c1cccc2c(N)c3c(O)n(C4=CC=C4)cc3nc12
InChIInChI=1S/C22H14N4O/c23-11-13-5-1-2-8-15(13)16-9-4-10-17-20(24)19-18(25-21(16)17)12-26(22(19)27)14-6-3-7-14/h1-10,12,27H,24H2
InChIKeyVICKIJOOTGCTAP-UHFFFAOYSA-N
XLogP4.43
TPSA87.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-amino-2-(cyclobutadienyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrrolo[3,4-b]quinolin-1-ol
CID 136658354
9-amino-2-(cyclobutadienyl)-6-fluoro-5-(2-fluoro-3-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol
CID 136650959
4-(9-amino-2-cyclobutyl-1-hydroxypyrrolo[3,4-b]quinolin-5-yl)-6-methoxypyridine-3-carbonitrile
CID 136650584
9-amino-5-bromo-2-methylpyrrolo[3,4-b]quinolin-1-ol
CID 136644831
9-amino-5-(3,5-dimethylphenyl)-2-ethylpyrrolo[3,4-b]quinolin-1-ol
CID 136655135
2-(9-amino-2-cyclopentyl-1-oxo-3H-pyrrolo[3,4-b]quinolin-5-yl)benzonitrile
CID 59868314
9-amino-5-(2,5-difluorophenyl)-2-propylpyrrolo[3,4-b]quinolin-1-ol
CID 136630982
9-amino-5-(2-methoxy-5-methylphenyl)-2-propylpyrrolo[3,4-b]quinolin-1-ol
CID 136660033
9-amino-5-(2-fluoro-4-methoxyphenyl)-2-propylpyrrolo[3,4-b]quinolin-1-ol
CID 136648303
2-(9H-carbazol-4-yl)benzonitrile
CID 171060535
9-amino-5-(2-chloro-6-methoxyphenyl)-2-cyclopropylpyrrolo[3,4-b]quinolin-1-ol
CID 136612019
9-amino-2-ethyl-6-fluoro-5-(2-fluorophenyl)pyrrolo[3,4-b]quinolin-1-ol
CID 136612296

Frequently Asked Questions

What is the IUPAC name of 2-[9-amino-2-(cyclobutadienyl)-1-hydroxypyrrolo[3,4-b]quinolin-5-yl]benzonitrile?
The IUPAC name of 2-[9-amino-2-(cyclobutadienyl)-1-hydroxypyrrolo[3,4-b]quinolin-5-yl]benzonitrile (CID 136653565) is 2-[9-amino-2-(cyclobutadienyl)-1-hydroxypyrrolo[3,4-b]quinolin-5-yl]benzonitrile.
What is the SMILES notation for 2-[9-amino-2-(cyclobutadienyl)-1-hydroxypyrrolo[3,4-b]quinolin-5-yl]benzonitrile?
The canonical SMILES for 2-[9-amino-2-(cyclobutadienyl)-1-hydroxypyrrolo[3,4-b]quinolin-5-yl]benzonitrile is N#Cc1ccccc1-c1cccc2c(N)c3c(O)n(C4=CC=C4)cc3nc12.
What is the InChIKey of 2-[9-amino-2-(cyclobutadienyl)-1-hydroxypyrrolo[3,4-b]quinolin-5-yl]benzonitrile?
The InChIKey is VICKIJOOTGCTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O/c23-11-13-5-1-2-8-15(13)16-9-4-10-17-20(24)19-18(25-21(16)17)12-26(22(19)27)14-6-3-7-14/h1-10,12,27H,24H2.
What are the key properties of 2-[9-amino-2-(cyclobutadienyl)-1-hydroxypyrrolo[3,4-b]quinolin-5-yl]benzonitrile?
2-[9-amino-2-(cyclobutadienyl)-1-hydroxypyrrolo[3,4-b]quinolin-5-yl]benzonitrile has a molecular weight of 350.38 g/mol, XLogP of 4.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-amino-2-(cyclobutadienyl)-1-hydroxypyrrolo[3,4-b]quinolin-5-yl]benzonitrile is sourced from PubChem (CID 136653565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).