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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Related Compounds

Proparacaine
CID 4935
6-Acetyl-2H-1,4-benzoxazin-3(4H)-one
CID 3641956
4-Cyanomethyl-2,2-dimethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid phenylamide
CID 1442281
4-Cyanomethyl-2,2-dimethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid cyclohexylamide
CID 3222914
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate
CID 4081703
4-oxo-4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-butenoic acid
CID 1472691
6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 84429708
N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 118599779
4-[2-(4-methoxyphenyl)-2-oxoethyl]-2H-1,4-benzoxazin-3(4H)-one
CID 1088408
N-cyclopropyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
CID 5295549
4H-1,4-Benzoxazine-4-acetic acid, 6-acetyl-2,3-dihydro-3-oxo-
CID 56180
3-Oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
CID 706121

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).