3-nitrocyclopenta[b]pyridin-2-one

C8H4N2O3 — CID 170164168

IUPAC3-nitrocyclopenta[b]pyridin-2-one
SMILESO=C1N=C2C=CC=C2C=C1[N+](=O)[O-]
InChIInChI=1S/C8H4N2O3/c11-8-7(10(12)13)4-5-2-1-3-6(5)9-8/h1-4H
InChIKeyUJDGWPVTTRPUKX-UHFFFAOYSA-N
MW176.13 g/mol
LogP0.62
Rot. Bonds1

About 3-nitrocyclopenta[b]pyridin-2-one

3-nitrocyclopenta[b]pyridin-2-one (PubChem CID 170164168) has the molecular formula C8H4N2O3 and a molecular weight of 176.13 g/mol. Its IUPAC name is 3-nitrocyclopenta[b]pyridin-2-one.

Molecular Properties

Compound Name3-nitrocyclopenta[b]pyridin-2-one
PubChem CID170164168
Molecular FormulaC8H4N2O3
Molecular Weight176.13 g/mol
Exact Mass176.02
IUPAC Name3-nitrocyclopenta[b]pyridin-2-one
SMILESO=C1N=C2C=CC=C2C=C1[N+](=O)[O-]
InChIInChI=1S/C8H4N2O3/c11-8-7(10(12)13)4-5-2-1-3-6(5)9-8/h1-4H
InChIKeyUJDGWPVTTRPUKX-UHFFFAOYSA-N
XLogP0.62
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.13
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[Hydroxy(methyl)amino]-5-nitroindol-2-one
CID 145986315
5-Nitro indole-2-one
CID 46739841
5-Fluoro-7-nitro-indol-2-one
CID 68526277
6-Nitro-1-benzazepin-2-one
CID 19919690
3-Nitro-1-benzazepin-2-one
CID 22269650
4-Nitro-indol-2-one
CID 68680161
2(1H)-Quinolinone, 6-nitro-
CID 73994936
6-Nitroindol-2-one
CID 75361264
3-Nitroindol-2-one
CID 141023693
5-Chloro-7-nitroindol-2-one
CID 141463328
(3-Nitroindol-2-ylidene)methanone
CID 141938299
7-Nitroindol-2-one
CID 176353769

Frequently Asked Questions

What is the IUPAC name of 3-nitrocyclopenta[b]pyridin-2-one?
The IUPAC name of 3-nitrocyclopenta[b]pyridin-2-one (CID 170164168) is 3-nitrocyclopenta[b]pyridin-2-one.
What is the SMILES notation for 3-nitrocyclopenta[b]pyridin-2-one?
The canonical SMILES for 3-nitrocyclopenta[b]pyridin-2-one is O=C1N=C2C=CC=C2C=C1[N+](=O)[O-].
What is the InChIKey of 3-nitrocyclopenta[b]pyridin-2-one?
The InChIKey is UJDGWPVTTRPUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O3/c11-8-7(10(12)13)4-5-2-1-3-6(5)9-8/h1-4H.
What are the key properties of 3-nitrocyclopenta[b]pyridin-2-one?
3-nitrocyclopenta[b]pyridin-2-one has a molecular weight of 176.13 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrocyclopenta[b]pyridin-2-one is sourced from PubChem (CID 170164168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).