2-chloro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-carboxylic acid

C9H8ClNO3 — CID 70686271

IUPAC2-chloro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)[n+]([O-])c2c1CCC2
InChIInChI=1S/C9H8ClNO3/c10-8-4-6(9(12)13)5-2-1-3-7(5)11(8)14/h4H,1-3H2,(H,12,13)
InChIKeyIFFJJJKUMGDVBZ-UHFFFAOYSA-N
MW213.62 g/mol
LogP1.16
Rot. Bonds1

About 2-chloro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-carboxylic acid

2-chloro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-carboxylic acid (PubChem CID 70686271) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is 2-chloro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-carboxylic acid
PubChem CID70686271
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Name2-chloro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)[n+]([O-])c2c1CCC2
InChIInChI=1S/C9H8ClNO3/c10-8-4-6(9(12)13)5-2-1-3-7(5)11(8)14/h4H,1-3H2,(H,12,13)
InChIKeyIFFJJJKUMGDVBZ-UHFFFAOYSA-N
XLogP1.16
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-carboxylic acid?
The IUPAC name of 2-chloro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-carboxylic acid (CID 70686271) is 2-chloro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-carboxylic acid.
What is the SMILES notation for 2-chloro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-carboxylic acid?
The canonical SMILES for 2-chloro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-carboxylic acid is O=C(O)c1cc(Cl)[n+]([O-])c2c1CCC2.
What is the InChIKey of 2-chloro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-carboxylic acid?
The InChIKey is IFFJJJKUMGDVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3/c10-8-4-6(9(12)13)5-2-1-3-7(5)11(8)14/h4H,1-3H2,(H,12,13).
What are the key properties of 2-chloro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-carboxylic acid?
2-chloro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-carboxylic acid has a molecular weight of 213.62 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-carboxylic acid is sourced from PubChem (CID 70686271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).