1-(4-acetylphenyl)-2-chloro-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile

C16H10ClN3O3 — CID 54727480

IUPAC1-(4-acetylphenyl)-2-chloro-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile
SMILESCC(=O)c1ccc(-n2c(Cl)cc3[nH]c(=O)c(C#N)c(O)c32)cc1
InChIInChI=1S/C16H10ClN3O3/c1-8(21)9-2-4-10(5-3-9)20-13(17)6-12-14(20)15(22)11(7-18)16(23)19-12/h2-6H,1H3,(H2,19,22,23)
InChIKeySOVGCQBJQGBLMC-UHFFFAOYSA-N
MW327.73 g/mol
LogP2.75
Rot. Bonds2

About 1-(4-acetylphenyl)-2-chloro-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile

1-(4-acetylphenyl)-2-chloro-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile (PubChem CID 54727480) has the molecular formula C16H10ClN3O3 and a molecular weight of 327.73 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-2-chloro-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name1-(4-acetylphenyl)-2-chloro-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile
PubChem CID54727480
Molecular FormulaC16H10ClN3O3
Molecular Weight327.73 g/mol
Exact Mass327.04
IUPAC Name1-(4-acetylphenyl)-2-chloro-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile
SMILESCC(=O)c1ccc(-n2c(Cl)cc3[nH]c(=O)c(C#N)c(O)c32)cc1
InChIInChI=1S/C16H10ClN3O3/c1-8(21)9-2-4-10(5-3-9)20-13(17)6-12-14(20)15(22)11(7-18)16(23)19-12/h2-6H,1H3,(H2,19,22,23)
InChIKeySOVGCQBJQGBLMC-UHFFFAOYSA-N
XLogP2.75
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.73
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-2-chloro-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile?
The IUPAC name of 1-(4-acetylphenyl)-2-chloro-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile (CID 54727480) is 1-(4-acetylphenyl)-2-chloro-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile.
What is the SMILES notation for 1-(4-acetylphenyl)-2-chloro-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile?
The canonical SMILES for 1-(4-acetylphenyl)-2-chloro-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile is CC(=O)c1ccc(-n2c(Cl)cc3[nH]c(=O)c(C#N)c(O)c32)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-2-chloro-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile?
The InChIKey is SOVGCQBJQGBLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O3/c1-8(21)9-2-4-10(5-3-9)20-13(17)6-12-14(20)15(22)11(7-18)16(23)19-12/h2-6H,1H3,(H2,19,22,23).
What are the key properties of 1-(4-acetylphenyl)-2-chloro-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile?
1-(4-acetylphenyl)-2-chloro-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile has a molecular weight of 327.73 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-2-chloro-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 54727480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).