3-nitro-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one

C8H8N2O3 — CID 579053

IUPAC3-nitro-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
SMILESO=c1[nH]c2c(cc1[N+](=O)[O-])CCC2
InChIInChI=1S/C8H8N2O3/c11-8-7(10(12)13)4-5-2-1-3-6(5)9-8/h4H,1-3H2,(H,9,11)
InChIKeyJJNYQLUGEHFZIW-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.77
Rot. Bonds1

About 3-nitro-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one

3-nitro-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one (PubChem CID 579053) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 3-nitro-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one.

Molecular Properties

Compound Name3-nitro-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
PubChem CID579053
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name3-nitro-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
SMILESO=c1[nH]c2c(cc1[N+](=O)[O-])CCC2
InChIInChI=1S/C8H8N2O3/c11-8-7(10(12)13)4-5-2-1-3-6(5)9-8/h4H,1-3H2,(H,9,11)
InChIKeyJJNYQLUGEHFZIW-UHFFFAOYSA-N
XLogP0.77
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.77
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one?
The IUPAC name of 3-nitro-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one (CID 579053) is 3-nitro-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one.
What is the SMILES notation for 3-nitro-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one?
The canonical SMILES for 3-nitro-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one is O=c1[nH]c2c(cc1[N+](=O)[O-])CCC2.
What is the InChIKey of 3-nitro-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one?
The InChIKey is JJNYQLUGEHFZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c11-8-7(10(12)13)4-5-2-1-3-6(5)9-8/h4H,1-3H2,(H,9,11).
What are the key properties of 3-nitro-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one?
3-nitro-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one has a molecular weight of 180.16 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one is sourced from PubChem (CID 579053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).