1-(9H-indeno[2,1-b]pyridin-1-ium-1-yl)ethanone chloride

C14H12ClNO — CID 13142696

IUPAC1-(9H-indeno[2,1-b]pyridin-1-ium-1-yl)ethanone chloride
SMILESCC(=O)[n+]1cccc2c1Cc1ccccc1-2.[Cl-]
InChIInChI=1S/C14H12NO.ClH/c1-10(16)15-8-4-7-13-12-6-3-2-5-11(12)9-14(13)15;/h2-8H,9H2,1H3;1H/q+1;/p-1
InChIKeyGUODOJHFQMBHSD-UHFFFAOYSA-M
MW245.71 g/mol
LogP-0.79
Rot. Bonds

About 1-(9H-indeno[2,1-b]pyridin-1-ium-1-yl)ethanone chloride

1-(9H-indeno[2,1-b]pyridin-1-ium-1-yl)ethanone chloride (PubChem CID 13142696) has the molecular formula C14H12ClNO and a molecular weight of 245.71 g/mol. Its IUPAC name is 1-(9H-indeno[2,1-b]pyridin-1-ium-1-yl)ethanone chloride.

Molecular Properties

Compound Name1-(9H-indeno[2,1-b]pyridin-1-ium-1-yl)ethanone chloride
PubChem CID13142696
Molecular FormulaC14H12ClNO
Molecular Weight245.71 g/mol
Exact Mass245.06
IUPAC Name1-(9H-indeno[2,1-b]pyridin-1-ium-1-yl)ethanone chloride
SMILESCC(=O)[n+]1cccc2c1Cc1ccccc1-2.[Cl-]
InChIInChI=1S/C14H12NO.ClH/c1-10(16)15-8-4-7-13-12-6-3-2-5-11(12)9-14(13)15;/h2-8H,9H2,1H3;1H/q+1;/p-1
InChIKeyGUODOJHFQMBHSD-UHFFFAOYSA-M
XLogP-0.79
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(9H-indeno[2,1-b]pyridin-1-ium-1-yl)ethanone chloride?
The IUPAC name of 1-(9H-indeno[2,1-b]pyridin-1-ium-1-yl)ethanone chloride (CID 13142696) is 1-(9H-indeno[2,1-b]pyridin-1-ium-1-yl)ethanone chloride.
What is the SMILES notation for 1-(9H-indeno[2,1-b]pyridin-1-ium-1-yl)ethanone chloride?
The canonical SMILES for 1-(9H-indeno[2,1-b]pyridin-1-ium-1-yl)ethanone chloride is CC(=O)[n+]1cccc2c1Cc1ccccc1-2.[Cl-].
What is the InChIKey of 1-(9H-indeno[2,1-b]pyridin-1-ium-1-yl)ethanone chloride?
The InChIKey is GUODOJHFQMBHSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12NO.ClH/c1-10(16)15-8-4-7-13-12-6-3-2-5-11(12)9-14(13)15;/h2-8H,9H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(9H-indeno[2,1-b]pyridin-1-ium-1-yl)ethanone chloride?
1-(9H-indeno[2,1-b]pyridin-1-ium-1-yl)ethanone chloride has a molecular weight of 245.71 g/mol, XLogP of -0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9H-indeno[2,1-b]pyridin-1-ium-1-yl)ethanone chloride is sourced from PubChem (CID 13142696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).