2-methyl-2-(pyridin-1-ium-1-ylmethyl)indene-1,3-dione

C16H14NO2+ — CID 170908565

IUPAC2-methyl-2-(pyridin-1-ium-1-ylmethyl)indene-1,3-dione
SMILESCC1(C[n+]2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H14NO2/c1-16(11-17-9-5-2-6-10-17)14(18)12-7-3-4-8-13(12)15(16)19/h2-10H,11H2,1H3/q+1
InChIKeyMKUSVZAJEBIMOH-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.06
Rot. Bonds2

About 2-methyl-2-(pyridin-1-ium-1-ylmethyl)indene-1,3-dione

2-methyl-2-(pyridin-1-ium-1-ylmethyl)indene-1,3-dione (PubChem CID 170908565) has the molecular formula C16H14NO2+ and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-methyl-2-(pyridin-1-ium-1-ylmethyl)indene-1,3-dione.

Molecular Properties

Compound Name2-methyl-2-(pyridin-1-ium-1-ylmethyl)indene-1,3-dione
PubChem CID170908565
Molecular FormulaC16H14NO2+
Molecular Weight252.29 g/mol
Exact Mass252.10
IUPAC Name2-methyl-2-(pyridin-1-ium-1-ylmethyl)indene-1,3-dione
SMILESCC1(C[n+]2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H14NO2/c1-16(11-17-9-5-2-6-10-17)14(18)12-7-3-4-8-13(12)15(16)19/h2-10H,11H2,1H3/q+1
InChIKeyMKUSVZAJEBIMOH-UHFFFAOYSA-N
XLogP2.06
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-methyl-2-(pyridin-1-ium-1-ylmethyl)indene-1,3-dione?
The IUPAC name of 2-methyl-2-(pyridin-1-ium-1-ylmethyl)indene-1,3-dione (CID 170908565) is 2-methyl-2-(pyridin-1-ium-1-ylmethyl)indene-1,3-dione.
What is the SMILES notation for 2-methyl-2-(pyridin-1-ium-1-ylmethyl)indene-1,3-dione?
The canonical SMILES for 2-methyl-2-(pyridin-1-ium-1-ylmethyl)indene-1,3-dione is CC1(C[n+]2ccccc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-2-(pyridin-1-ium-1-ylmethyl)indene-1,3-dione?
The InChIKey is MKUSVZAJEBIMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14NO2/c1-16(11-17-9-5-2-6-10-17)14(18)12-7-3-4-8-13(12)15(16)19/h2-10H,11H2,1H3/q+1.
What are the key properties of 2-methyl-2-(pyridin-1-ium-1-ylmethyl)indene-1,3-dione?
2-methyl-2-(pyridin-1-ium-1-ylmethyl)indene-1,3-dione has a molecular weight of 252.29 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(pyridin-1-ium-1-ylmethyl)indene-1,3-dione is sourced from PubChem (CID 170908565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).