ethyl 2-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate

C15H16N2O4 — CID 10565265

IUPACethyl 2-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCCOC(=O)CN1C(=O)C(C)(C)Oc2ccc(C#N)cc21
InChIInChI=1S/C15H16N2O4/c1-4-20-13(18)9-17-11-7-10(8-16)5-6-12(11)21-15(2,3)14(17)19/h5-7H,4,9H2,1-3H3
InChIKeyIRRIZNRGSWDZAP-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.63
Rot. Bonds3

About ethyl 2-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate

ethyl 2-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 10565265) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is ethyl 2-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID10565265
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Nameethyl 2-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCCOC(=O)CN1C(=O)C(C)(C)Oc2ccc(C#N)cc21
InChIInChI=1S/C15H16N2O4/c1-4-20-13(18)9-17-11-7-10(8-16)5-6-12(11)21-15(2,3)14(17)19/h5-7H,4,9H2,1-3H3
InChIKeyIRRIZNRGSWDZAP-UHFFFAOYSA-N
XLogP1.63
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate with MolForge

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Related Compounds

ethyl 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 28816383
3-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethylpropanamide
CID 11220348
ethyl 4-(6-acetyloxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 174609126
2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-diethylacetamide
CID 28815943
ethyl 4-[6-(4,5-dihydro-1,3-thiazol-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]butanoate
CID 11349386
6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 28816456
N-butyl-2-(6-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 93211790
ethyl 4-(5-cyano-2,3-dioxoindol-1-yl)butanoate
CID 129218519
benzyl 2-[6-(cyclohexylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 3222917
benzyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 3222952
6-(azepane-1-carbonyl)-2,2-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 1450861
6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 82339908

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of ethyl 2-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate (CID 10565265) is ethyl 2-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for ethyl 2-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for ethyl 2-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate is CCOC(=O)CN1C(=O)C(C)(C)Oc2ccc(C#N)cc21.
What is the InChIKey of ethyl 2-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is IRRIZNRGSWDZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-4-20-13(18)9-17-11-7-10(8-16)5-6-12(11)21-15(2,3)14(17)19/h5-7H,4,9H2,1-3H3.
What are the key properties of ethyl 2-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
ethyl 2-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 288.30 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 10565265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).