2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-1,3-oxazolidine-5-carboxylic acid

C13H15NO4 — CID 140996265

IUPAC2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-1,3-oxazolidine-5-carboxylic acid
SMILESCC1(C)NC(C2C=CC=CC2=C=O)C(C(=O)O)O1
InChIInChI=1S/C13H15NO4/c1-13(2)14-10(11(18-13)12(16)17)9-6-4-3-5-8(9)7-15/h3-6,9-11,14H,1-2H3,(H,16,17)
InChIKeyMLXWCNMFFIVURU-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.66
Rot. Bonds2

About 2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-1,3-oxazolidine-5-carboxylic acid

2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-1,3-oxazolidine-5-carboxylic acid (PubChem CID 140996265) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-1,3-oxazolidine-5-carboxylic acid
PubChem CID140996265
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-1,3-oxazolidine-5-carboxylic acid
SMILESCC1(C)NC(C2C=CC=CC2=C=O)C(C(=O)O)O1
InChIInChI=1S/C13H15NO4/c1-13(2)14-10(11(18-13)12(16)17)9-6-4-3-5-8(9)7-15/h3-6,9-11,14H,1-2H3,(H,16,17)
InChIKeyMLXWCNMFFIVURU-UHFFFAOYSA-N
XLogP0.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-1,3-oxazolidine-5-carboxylic acid with MolForge

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Related Compounds

(4R)-4-(4-butoxycyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 71069226
2,2-Dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-3-prop-2-ynoxy-1,3-oxazolidine-5-carboxylic acid
CID 87881633
(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-1,3-oxazolidine-5-carboxylic acid
CID 88088561
(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-1,3-oxazolidine-5-carboxylic acid
CID 88187855
(4S,5R)-2,2-diethyl-3-[(2-methylpropan-2-yl)oxy]-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-1,3-oxazolidine-5-carboxylic acid
CID 88435227

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-1,3-oxazolidine-5-carboxylic acid (CID 140996265) is 2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-1,3-oxazolidine-5-carboxylic acid is CC1(C)NC(C2C=CC=CC2=C=O)C(C(=O)O)O1.
What is the InChIKey of 2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is MLXWCNMFFIVURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-13(2)14-10(11(18-13)12(16)17)9-6-4-3-5-8(9)7-15/h3-6,9-11,14H,1-2H3,(H,16,17).
What are the key properties of 2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-1,3-oxazolidine-5-carboxylic acid?
2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 140996265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).