ethyl 2-[4-(cyanomethyl)-6-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetate

C14H13FN2O4 — CID 15292315

IUPACethyl 2-[4-(cyanomethyl)-6-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetate
SMILESCCOC(=O)CC1Oc2ccc(F)cc2N(CC#N)C1=O
InChIInChI=1S/C14H13FN2O4/c1-2-20-13(18)8-12-14(19)17(6-5-16)10-7-9(15)3-4-11(10)21-12/h3-4,7,12H,2,6,8H2,1H3
InChIKeyPYTLDTUHZJSVQT-UHFFFAOYSA-N
MW292.27 g/mol
LogP1.40
Rot. Bonds4

About ethyl 2-[4-(cyanomethyl)-6-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetate

ethyl 2-[4-(cyanomethyl)-6-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetate (PubChem CID 15292315) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is ethyl 2-[4-(cyanomethyl)-6-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(cyanomethyl)-6-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetate
PubChem CID15292315
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Nameethyl 2-[4-(cyanomethyl)-6-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetate
SMILESCCOC(=O)CC1Oc2ccc(F)cc2N(CC#N)C1=O
InChIInChI=1S/C14H13FN2O4/c1-2-20-13(18)8-12-14(19)17(6-5-16)10-7-9(15)3-4-11(10)21-12/h3-4,7,12H,2,6,8H2,1H3
InChIKeyPYTLDTUHZJSVQT-UHFFFAOYSA-N
XLogP1.40
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(cyanomethyl)-6-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-(cyanomethyl)-6-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetate (CID 15292315) is ethyl 2-[4-(cyanomethyl)-6-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(cyanomethyl)-6-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-(cyanomethyl)-6-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetate is CCOC(=O)CC1Oc2ccc(F)cc2N(CC#N)C1=O.
What is the InChIKey of ethyl 2-[4-(cyanomethyl)-6-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetate?
The InChIKey is PYTLDTUHZJSVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4/c1-2-20-13(18)8-12-14(19)17(6-5-16)10-7-9(15)3-4-11(10)21-12/h3-4,7,12H,2,6,8H2,1H3.
What are the key properties of ethyl 2-[4-(cyanomethyl)-6-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetate?
ethyl 2-[4-(cyanomethyl)-6-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetate has a molecular weight of 292.27 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(cyanomethyl)-6-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 15292315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).