3-methyl-2-(quinolin-1-ium-2-ylmethyl)-2H-furan-5-one chloride

C15H14ClNO2 — CID 18527593

IUPAC3-methyl-2-(quinolin-1-ium-2-ylmethyl)-2H-furan-5-one chloride
SMILESCC1=CC(=O)OC1Cc1ccc2ccccc2[nH+]1.[Cl-]
InChIInChI=1S/C15H13NO2.ClH/c1-10-8-15(17)18-14(10)9-12-7-6-11-4-2-3-5-13(11)16-12;/h2-8,14H,9H2,1H3;1H
InChIKeyRHRLYSJCVQSJTP-UHFFFAOYSA-N
MW275.74 g/mol
LogP-0.93
Rot. Bonds2

About 3-methyl-2-(quinolin-1-ium-2-ylmethyl)-2H-furan-5-one chloride

3-methyl-2-(quinolin-1-ium-2-ylmethyl)-2H-furan-5-one chloride (PubChem CID 18527593) has the molecular formula C15H14ClNO2 and a molecular weight of 275.74 g/mol. Its IUPAC name is 3-methyl-2-(quinolin-1-ium-2-ylmethyl)-2H-furan-5-one chloride.

Molecular Properties

Compound Name3-methyl-2-(quinolin-1-ium-2-ylmethyl)-2H-furan-5-one chloride
PubChem CID18527593
Molecular FormulaC15H14ClNO2
Molecular Weight275.74 g/mol
Exact Mass275.07
IUPAC Name3-methyl-2-(quinolin-1-ium-2-ylmethyl)-2H-furan-5-one chloride
SMILESCC1=CC(=O)OC1Cc1ccc2ccccc2[nH+]1.[Cl-]
InChIInChI=1S/C15H13NO2.ClH/c1-10-8-15(17)18-14(10)9-12-7-6-11-4-2-3-5-13(11)16-12;/h2-8,14H,9H2,1H3;1H
InChIKeyRHRLYSJCVQSJTP-UHFFFAOYSA-N
XLogP-0.93
TPSA40.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(quinolin-1-ium-2-ylmethyl)-2H-furan-5-one chloride?
The IUPAC name of 3-methyl-2-(quinolin-1-ium-2-ylmethyl)-2H-furan-5-one chloride (CID 18527593) is 3-methyl-2-(quinolin-1-ium-2-ylmethyl)-2H-furan-5-one chloride.
What is the SMILES notation for 3-methyl-2-(quinolin-1-ium-2-ylmethyl)-2H-furan-5-one chloride?
The canonical SMILES for 3-methyl-2-(quinolin-1-ium-2-ylmethyl)-2H-furan-5-one chloride is CC1=CC(=O)OC1Cc1ccc2ccccc2[nH+]1.[Cl-].
What is the InChIKey of 3-methyl-2-(quinolin-1-ium-2-ylmethyl)-2H-furan-5-one chloride?
The InChIKey is RHRLYSJCVQSJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2.ClH/c1-10-8-15(17)18-14(10)9-12-7-6-11-4-2-3-5-13(11)16-12;/h2-8,14H,9H2,1H3;1H.
What are the key properties of 3-methyl-2-(quinolin-1-ium-2-ylmethyl)-2H-furan-5-one chloride?
3-methyl-2-(quinolin-1-ium-2-ylmethyl)-2H-furan-5-one chloride has a molecular weight of 275.74 g/mol, XLogP of -0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(quinolin-1-ium-2-ylmethyl)-2H-furan-5-one chloride is sourced from PubChem (CID 18527593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).