2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-bromo-4-methoxybenzonitrile

C15H9BrN4O4 — CID 169330728

IUPAC2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-bromo-4-methoxybenzonitrile
SMILESCOc1cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c(C#N)cc1Br
InChIInChI=1S/C15H9BrN4O4/c1-24-10-4-9(6(5-17)2-8(10)16)20-11(21)3-7-12(13(20)18)15(23)19-14(7)22/h2-4H,18H2,1H3,(H,19,22,23)
InChIKeyDIPVKJXVPPULOF-UHFFFAOYSA-N
MW389.17 g/mol
LogP0.95
Rot. Bonds2

About 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-bromo-4-methoxybenzonitrile

2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-bromo-4-methoxybenzonitrile (PubChem CID 169330728) has the molecular formula C15H9BrN4O4 and a molecular weight of 389.17 g/mol. Its IUPAC name is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-bromo-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-bromo-4-methoxybenzonitrile
PubChem CID169330728
Molecular FormulaC15H9BrN4O4
Molecular Weight389.17 g/mol
Exact Mass387.98
IUPAC Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-bromo-4-methoxybenzonitrile
SMILESCOc1cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c(C#N)cc1Br
InChIInChI=1S/C15H9BrN4O4/c1-24-10-4-9(6(5-17)2-8(10)16)20-11(21)3-7-12(13(20)18)15(23)19-14(7)22/h2-4H,18H2,1H3,(H,19,22,23)
InChIKeyDIPVKJXVPPULOF-UHFFFAOYSA-N
XLogP0.95
TPSA127.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.17
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-5-fluorobenzonitrile
CID 169331383
4-amino-5-(4,5-dimethoxy-2-sulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329567
4-amino-5-(2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326722
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4,5-dimethoxybenzamide
CID 169330065
4-amino-5-(4-chloro-2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327356
5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328364
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-(trifluoromethyl)benzonitrile
CID 169327176
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromo-6-fluorobenzonitrile
CID 169327158
4-amino-5-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327474
4-amino-5-(3-ethynyl-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329261
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxybenzenesulfonic acid
CID 169331490
5-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329827

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-bromo-4-methoxybenzonitrile?
The IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-bromo-4-methoxybenzonitrile (CID 169330728) is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-bromo-4-methoxybenzonitrile.
What is the SMILES notation for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-bromo-4-methoxybenzonitrile?
The canonical SMILES for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-bromo-4-methoxybenzonitrile is COc1cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c(C#N)cc1Br.
What is the InChIKey of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-bromo-4-methoxybenzonitrile?
The InChIKey is DIPVKJXVPPULOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN4O4/c1-24-10-4-9(6(5-17)2-8(10)16)20-11(21)3-7-12(13(20)18)15(23)19-14(7)22/h2-4H,18H2,1H3,(H,19,22,23).
What are the key properties of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-bromo-4-methoxybenzonitrile?
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-bromo-4-methoxybenzonitrile has a molecular weight of 389.17 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-bromo-4-methoxybenzonitrile is sourced from PubChem (CID 169330728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).