1-(6-chloro-4-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

C9H6ClN3O3 — CID 130062797

IUPAC1-(6-chloro-4-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
SMILESCC(=O)c1c[nH]c2nc(Cl)cc([N+](=O)[O-])c12
InChIInChI=1S/C9H6ClN3O3/c1-4(14)5-3-11-9-8(5)6(13(15)16)2-7(10)12-9/h2-3H,1H3,(H,11,12)
InChIKeyUVUANAKRWZRZBC-UHFFFAOYSA-N
MW239.62 g/mol
LogP2.33
Rot. Bonds2

About 1-(6-chloro-4-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

1-(6-chloro-4-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (PubChem CID 130062797) has the molecular formula C9H6ClN3O3 and a molecular weight of 239.62 g/mol. Its IUPAC name is 1-(6-chloro-4-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.

Molecular Properties

Compound Name1-(6-chloro-4-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
PubChem CID130062797
Molecular FormulaC9H6ClN3O3
Molecular Weight239.62 g/mol
Exact Mass239.01
IUPAC Name1-(6-chloro-4-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
SMILESCC(=O)c1c[nH]c2nc(Cl)cc([N+](=O)[O-])c12
InChIInChI=1S/C9H6ClN3O3/c1-4(14)5-3-11-9-8(5)6(13(15)16)2-7(10)12-9/h2-3H,1H3,(H,11,12)
InChIKeyUVUANAKRWZRZBC-UHFFFAOYSA-N
XLogP2.33
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.62
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 71721068
1-(2,5-dichloro-3-nitrophenyl)ethanone
CID 10036984
5-chloro-7-nitro-1H-imidazo[4,5-b]pyridine
CID 5375533
5-chloro-7-methyl-3-nitro-1H-pyrrolo[3,2-b]pyridine
CID 131031894
1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone
CID 18314484
1-(2-bromo-5-chloro-4-nitrophenyl)ethanone
CID 131491597
1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842
1-(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 123135068
2-bromo-6-chloro-3-methyl-4-nitropyridine
CID 119011436
2-bromo-6-chloro-4-nitropyridin-3-ol
CID 154897670
5-acetyl-2-chloro-4-nitrobenzonitrile
CID 171005197
1-[5-(chloromethyl)-2-hydroxy-3-nitrophenyl]ethanone
CID 71375100

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-4-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The IUPAC name of 1-(6-chloro-4-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (CID 130062797) is 1-(6-chloro-4-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.
What is the SMILES notation for 1-(6-chloro-4-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The canonical SMILES for 1-(6-chloro-4-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is CC(=O)c1c[nH]c2nc(Cl)cc([N+](=O)[O-])c12.
What is the InChIKey of 1-(6-chloro-4-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The InChIKey is UVUANAKRWZRZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O3/c1-4(14)5-3-11-9-8(5)6(13(15)16)2-7(10)12-9/h2-3H,1H3,(H,11,12).
What are the key properties of 1-(6-chloro-4-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
1-(6-chloro-4-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone has a molecular weight of 239.62 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-4-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is sourced from PubChem (CID 130062797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).