6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-2,4-dicarboxylic acid

C13H13NO5 — CID 91440135

IUPAC6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-2,4-dicarboxylic acid
SMILESO=C(O)C1=CN(C(=O)O)C=C(CC2=CC=CCC2)O1
InChIInChI=1S/C13H13NO5/c15-12(16)11-8-14(13(17)18)7-10(19-11)6-9-4-2-1-3-5-9/h1-2,4,7-8H,3,5-6H2,(H,15,16)(H,17,18)
InChIKeyBEXBHYIDMZMEDJ-UHFFFAOYSA-N
MW263.25 g/mol
LogP2.43
Rot. Bonds3

About 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-2,4-dicarboxylic acid

6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-2,4-dicarboxylic acid (PubChem CID 91440135) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-2,4-dicarboxylic acid
PubChem CID91440135
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-2,4-dicarboxylic acid
SMILESO=C(O)C1=CN(C(=O)O)C=C(CC2=CC=CCC2)O1
InChIInChI=1S/C13H13NO5/c15-12(16)11-8-14(13(17)18)7-10(19-11)6-9-4-2-1-3-5-9/h1-2,4,7-8H,3,5-6H2,(H,15,16)(H,17,18)
InChIKeyBEXBHYIDMZMEDJ-UHFFFAOYSA-N
XLogP2.43
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-2,4-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-one
CID 90860238
[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol
CID 91131453
[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(4-nitrophenyl)methanone
CID 90898057
bis[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol
CID 91584549
N-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-piperidin-1-ylbenzamide
CID 91371366
methyl 2-[1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-4-carbonyl]pyrrolidin-3-yl]benzoate
CID 90792745
N-[2-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethyl]acetamide
CID 91483129
5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbaldehyde
CID 90911657
1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 90697634
2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxathiine
CID 90732158
[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(3,5-dichloro-4-phenylmethoxyphenyl)methanethione
CID 90729424
1-amino-3-cyclohexa-1,3-dien-1-ylpropan-2-one
CID 156648608

Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-2,4-dicarboxylic acid?
The IUPAC name of 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-2,4-dicarboxylic acid (CID 91440135) is 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-2,4-dicarboxylic acid.
What is the SMILES notation for 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-2,4-dicarboxylic acid?
The canonical SMILES for 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-2,4-dicarboxylic acid is O=C(O)C1=CN(C(=O)O)C=C(CC2=CC=CCC2)O1.
What is the InChIKey of 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-2,4-dicarboxylic acid?
The InChIKey is BEXBHYIDMZMEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c15-12(16)11-8-14(13(17)18)7-10(19-11)6-9-4-2-1-3-5-9/h1-2,4,7-8H,3,5-6H2,(H,15,16)(H,17,18).
What are the key properties of 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-2,4-dicarboxylic acid?
6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-2,4-dicarboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-2,4-dicarboxylic acid is sourced from PubChem (CID 91440135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).