8-(4-methoxyphenyl)imino-2,3,5,8a-tetrahydropyrano[4,3-b][1,4]oxazine-3-carboxylic acid

C15H16N2O5 — CID 123407143

IUPAC8-(4-methoxyphenyl)imino-2,3,5,8a-tetrahydropyrano[4,3-b][1,4]oxazine-3-carboxylic acid
SMILESCOc1ccc(/N=C2\COCC3=NC(C(=O)O)COC32)cc1
InChIInChI=1S/C15H16N2O5/c1-20-10-4-2-9(3-5-10)16-11-6-21-7-12-14(11)22-8-13(17-12)15(18)19/h2-5,13-14H,6-8H2,1H3,(H,18,19)/b16-11+
InChIKeySYTYOGKPBGGREE-LFIBNONCSA-N
MW304.30 g/mol
LogP1.09
Rot. Bonds3

About 8-(4-methoxyphenyl)imino-2,3,5,8a-tetrahydropyrano[4,3-b][1,4]oxazine-3-carboxylic acid

8-(4-methoxyphenyl)imino-2,3,5,8a-tetrahydropyrano[4,3-b][1,4]oxazine-3-carboxylic acid (PubChem CID 123407143) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)imino-2,3,5,8a-tetrahydropyrano[4,3-b][1,4]oxazine-3-carboxylic acid.

Molecular Properties

Compound Name8-(4-methoxyphenyl)imino-2,3,5,8a-tetrahydropyrano[4,3-b][1,4]oxazine-3-carboxylic acid
PubChem CID123407143
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name8-(4-methoxyphenyl)imino-2,3,5,8a-tetrahydropyrano[4,3-b][1,4]oxazine-3-carboxylic acid
SMILESCOc1ccc(/N=C2\COCC3=NC(C(=O)O)COC32)cc1
InChIInChI=1S/C15H16N2O5/c1-20-10-4-2-9(3-5-10)16-11-6-21-7-12-14(11)22-8-13(17-12)15(18)19/h2-5,13-14H,6-8H2,1H3,(H,18,19)/b16-11+
InChIKeySYTYOGKPBGGREE-LFIBNONCSA-N
XLogP1.09
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)imino-2,3,5,8a-tetrahydropyrano[4,3-b][1,4]oxazine-3-carboxylic acid?
The IUPAC name of 8-(4-methoxyphenyl)imino-2,3,5,8a-tetrahydropyrano[4,3-b][1,4]oxazine-3-carboxylic acid (CID 123407143) is 8-(4-methoxyphenyl)imino-2,3,5,8a-tetrahydropyrano[4,3-b][1,4]oxazine-3-carboxylic acid.
What is the SMILES notation for 8-(4-methoxyphenyl)imino-2,3,5,8a-tetrahydropyrano[4,3-b][1,4]oxazine-3-carboxylic acid?
The canonical SMILES for 8-(4-methoxyphenyl)imino-2,3,5,8a-tetrahydropyrano[4,3-b][1,4]oxazine-3-carboxylic acid is COc1ccc(/N=C2\COCC3=NC(C(=O)O)COC32)cc1.
What is the InChIKey of 8-(4-methoxyphenyl)imino-2,3,5,8a-tetrahydropyrano[4,3-b][1,4]oxazine-3-carboxylic acid?
The InChIKey is SYTYOGKPBGGREE-LFIBNONCSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-20-10-4-2-9(3-5-10)16-11-6-21-7-12-14(11)22-8-13(17-12)15(18)19/h2-5,13-14H,6-8H2,1H3,(H,18,19)/b16-11+.
What are the key properties of 8-(4-methoxyphenyl)imino-2,3,5,8a-tetrahydropyrano[4,3-b][1,4]oxazine-3-carboxylic acid?
8-(4-methoxyphenyl)imino-2,3,5,8a-tetrahydropyrano[4,3-b][1,4]oxazine-3-carboxylic acid has a molecular weight of 304.30 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)imino-2,3,5,8a-tetrahydropyrano[4,3-b][1,4]oxazine-3-carboxylic acid is sourced from PubChem (CID 123407143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).