ethyl (2E)-2-(7-fluoro-4H-1,4-benzoxazin-3-ylidene)acetate

C12H12FNO3 — CID 167249404

IUPACethyl (2E)-2-(7-fluoro-4H-1,4-benzoxazin-3-ylidene)acetate
SMILESCCOC(=O)/C=C1\COc2cc(F)ccc2N1
InChIInChI=1S/C12H12FNO3/c1-2-16-12(15)6-9-7-17-11-5-8(13)3-4-10(11)14-9/h3-6,14H,2,7H2,1H3/b9-6+
InChIKeySZIBLWWLCGDDBJ-RMKNXTFCSA-N
MW237.23 g/mol
LogP2.08
Rot. Bonds2

About ethyl (2E)-2-(7-fluoro-4H-1,4-benzoxazin-3-ylidene)acetate

ethyl (2E)-2-(7-fluoro-4H-1,4-benzoxazin-3-ylidene)acetate (PubChem CID 167249404) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is ethyl (2E)-2-(7-fluoro-4H-1,4-benzoxazin-3-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(7-fluoro-4H-1,4-benzoxazin-3-ylidene)acetate
PubChem CID167249404
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Nameethyl (2E)-2-(7-fluoro-4H-1,4-benzoxazin-3-ylidene)acetate
SMILESCCOC(=O)/C=C1\COc2cc(F)ccc2N1
InChIInChI=1S/C12H12FNO3/c1-2-16-12(15)6-9-7-17-11-5-8(13)3-4-10(11)14-9/h3-6,14H,2,7H2,1H3/b9-6+
InChIKeySZIBLWWLCGDDBJ-RMKNXTFCSA-N
XLogP2.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl (2Z)-2-(7-methyl-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate
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ethyl 2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(7-fluoro-4H-1,4-benzoxazin-3-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(7-fluoro-4H-1,4-benzoxazin-3-ylidene)acetate (CID 167249404) is ethyl (2E)-2-(7-fluoro-4H-1,4-benzoxazin-3-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(7-fluoro-4H-1,4-benzoxazin-3-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(7-fluoro-4H-1,4-benzoxazin-3-ylidene)acetate is CCOC(=O)/C=C1\COc2cc(F)ccc2N1.
What is the InChIKey of ethyl (2E)-2-(7-fluoro-4H-1,4-benzoxazin-3-ylidene)acetate?
The InChIKey is SZIBLWWLCGDDBJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-2-16-12(15)6-9-7-17-11-5-8(13)3-4-10(11)14-9/h3-6,14H,2,7H2,1H3/b9-6+.
What are the key properties of ethyl (2E)-2-(7-fluoro-4H-1,4-benzoxazin-3-ylidene)acetate?
ethyl (2E)-2-(7-fluoro-4H-1,4-benzoxazin-3-ylidene)acetate has a molecular weight of 237.23 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(7-fluoro-4H-1,4-benzoxazin-3-ylidene)acetate is sourced from PubChem (CID 167249404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).