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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Related Compounds

tert-butyl 6-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 156853220
tert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59261296
tert-butyl 7-prop-1-en-2-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 165340726
tert-butyl 6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 153344422
tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate
CID 171618611
tert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 167066833
tert-butyl 6-[4-(3,3-dimethylbutyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 91605429
tert-butyl 7-iodo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
CID 46737977
tert-butyl 6-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59174329
tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate
CID 59261166
(Z)-4-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pent-2-enoic acid
CID 18008950
tert-butyl 1-(4-cyano-2-ethoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate
CID 164784443

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).