tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C14H16N2O3 — CID 117046424

IUPACtert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2ccc(C#N)cc21
InChIInChI=1S/C14H16N2O3/c1-14(2,3)19-13(17)16-6-7-18-12-5-4-10(9-15)8-11(12)16/h4-5,8H,6-7H2,1-3H3
InChIKeyZIFJZPQFZAJQFR-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.69
Rot. Bonds

About tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate

tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 117046424) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID117046424
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Nametert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2ccc(C#N)cc21
InChIInChI=1S/C14H16N2O3/c1-14(2,3)19-13(17)16-6-7-18-12-5-4-10(9-15)8-11(12)16/h4-5,8H,6-7H2,1-3H3
InChIKeyZIFJZPQFZAJQFR-UHFFFAOYSA-N
XLogP2.69
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 117046424) is tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate is CC(C)(C)OC(=O)N1CCOc2ccc(C#N)cc21.
What is the InChIKey of tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is ZIFJZPQFZAJQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-14(2,3)19-13(17)16-6-7-18-12-5-4-10(9-15)8-11(12)16/h4-5,8H,6-7H2,1-3H3.
What are the key properties of tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 117046424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).