ethyl 4-(cyanomethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate

C15H16N2O4 — CID 3224121

IUPACethyl 4-(cyanomethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)(C)O2
InChIInChI=1S/C15H16N2O4/c1-4-20-13(18)10-5-6-12-11(9-10)17(8-7-16)14(19)15(2,3)21-12/h5-6,9H,4,8H2,1-3H3
InChIKeyFDEXAFIHYHMKEG-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.89
Rot. Bonds3

About ethyl 4-(cyanomethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate

ethyl 4-(cyanomethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate (PubChem CID 3224121) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is ethyl 4-(cyanomethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cyanomethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
PubChem CID3224121
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Nameethyl 4-(cyanomethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)(C)O2
InChIInChI=1S/C15H16N2O4/c1-4-20-13(18)10-5-6-12-11(9-10)17(8-7-16)14(19)15(2,3)21-12/h5-6,9H,4,8H2,1-3H3
InChIKeyFDEXAFIHYHMKEG-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
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 4-(cyanomethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate?
The IUPAC name of ethyl 4-(cyanomethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate (CID 3224121) is ethyl 4-(cyanomethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for ethyl 4-(cyanomethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for ethyl 4-(cyanomethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate is CCOC(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)(C)O2.
What is the InChIKey of ethyl 4-(cyanomethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate?
The InChIKey is FDEXAFIHYHMKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-4-20-13(18)10-5-6-12-11(9-10)17(8-7-16)14(19)15(2,3)21-12/h5-6,9H,4,8H2,1-3H3.
What are the key properties of ethyl 4-(cyanomethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate?
ethyl 4-(cyanomethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyanomethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 3224121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).