(3-methylphenyl)methyl 5,6-dihydro-2H-oxazine-3-carboxylate

C13H15NO3 — CID 117058928

IUPAC(3-methylphenyl)methyl 5,6-dihydro-2H-oxazine-3-carboxylate
SMILESCc1cccc(COC(=O)C2=CCCON2)c1
InChIInChI=1S/C13H15NO3/c1-10-4-2-5-11(8-10)9-16-13(15)12-6-3-7-17-14-12/h2,4-6,8,14H,3,7,9H2,1H3
InChIKeyQGJQGNVBBQCDEI-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.85
Rot. Bonds3

About (3-methylphenyl)methyl 5,6-dihydro-2H-oxazine-3-carboxylate

(3-methylphenyl)methyl 5,6-dihydro-2H-oxazine-3-carboxylate (PubChem CID 117058928) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (3-methylphenyl)methyl 5,6-dihydro-2H-oxazine-3-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 5,6-dihydro-2H-oxazine-3-carboxylate
PubChem CID117058928
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(3-methylphenyl)methyl 5,6-dihydro-2H-oxazine-3-carboxylate
SMILESCc1cccc(COC(=O)C2=CCCON2)c1
InChIInChI=1S/C13H15NO3/c1-10-4-2-5-11(8-10)9-16-13(15)12-6-3-7-17-14-12/h2,4-6,8,14H,3,7,9H2,1H3
InChIKeyQGJQGNVBBQCDEI-UHFFFAOYSA-N
XLogP1.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 5,6-dihydro-2H-oxazine-3-carboxylate?
The IUPAC name of (3-methylphenyl)methyl 5,6-dihydro-2H-oxazine-3-carboxylate (CID 117058928) is (3-methylphenyl)methyl 5,6-dihydro-2H-oxazine-3-carboxylate.
What is the SMILES notation for (3-methylphenyl)methyl 5,6-dihydro-2H-oxazine-3-carboxylate?
The canonical SMILES for (3-methylphenyl)methyl 5,6-dihydro-2H-oxazine-3-carboxylate is Cc1cccc(COC(=O)C2=CCCON2)c1.
What is the InChIKey of (3-methylphenyl)methyl 5,6-dihydro-2H-oxazine-3-carboxylate?
The InChIKey is QGJQGNVBBQCDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-10-4-2-5-11(8-10)9-16-13(15)12-6-3-7-17-14-12/h2,4-6,8,14H,3,7,9H2,1H3.
What are the key properties of (3-methylphenyl)methyl 5,6-dihydro-2H-oxazine-3-carboxylate?
(3-methylphenyl)methyl 5,6-dihydro-2H-oxazine-3-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl 5,6-dihydro-2H-oxazine-3-carboxylate is sourced from PubChem (CID 117058928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).