3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)cyclobutane-1,2-dione

C14H16N2O3 — CID 143587835

IUPAC3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)cyclobutane-1,2-dione
SMILESCCc1ccc2c(c1)N(C1C(=O)C(=O)C1N)CCO2
InChIInChI=1S/C14H16N2O3/c1-2-8-3-4-10-9(7-8)16(5-6-19-10)12-11(15)13(17)14(12)18/h3-4,7,11-12H,2,5-6,15H2,1H3
InChIKeyZLYAMOJYOKOYET-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.30
Rot. Bonds2

About 3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)cyclobutane-1,2-dione

3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)cyclobutane-1,2-dione (PubChem CID 143587835) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)cyclobutane-1,2-dione.

Molecular Properties

Compound Name3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)cyclobutane-1,2-dione
PubChem CID143587835
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)cyclobutane-1,2-dione
SMILESCCc1ccc2c(c1)N(C1C(=O)C(=O)C1N)CCO2
InChIInChI=1S/C14H16N2O3/c1-2-8-3-4-10-9(7-8)16(5-6-19-10)12-11(15)13(17)14(12)18/h3-4,7,11-12H,2,5-6,15H2,1H3
InChIKeyZLYAMOJYOKOYET-UHFFFAOYSA-N
XLogP0.30
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)cyclobutane-1,2-dione with MolForge

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Related Compounds

(4R)-3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)cyclobutane-1,2-dione
CID 143588207
(Z)-3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)hex-3-ene-2,5-dione;ethane
CID 143588155
(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 75412144
[2-(7-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3,4-dioxocyclobuten-1-yl]azanium
CID 143587698
7-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formaldehyde
CID 178062426
7-ethyl-3,4-dihydro-2H-chromen-4-amine
CID 55294378
(6-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)methanamine
CID 84620756
(6-ethyl-3,4-dihydro-2H-chromen-4-yl)methanamine
CID 82075648
2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanamine
CID 82340042
1-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-2-amine
CID 82340016
7-ethyl-5-methyl-4H-1,3,5-benzodioxazepine
CID 143588706
1-[6-(2-aminoethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2,2-dimethylpropan-1-one
CID 82302818

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)cyclobutane-1,2-dione?
The IUPAC name of 3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)cyclobutane-1,2-dione (CID 143587835) is 3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)cyclobutane-1,2-dione.
What is the SMILES notation for 3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)cyclobutane-1,2-dione?
The canonical SMILES for 3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)cyclobutane-1,2-dione is CCc1ccc2c(c1)N(C1C(=O)C(=O)C1N)CCO2.
What is the InChIKey of 3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)cyclobutane-1,2-dione?
The InChIKey is ZLYAMOJYOKOYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-2-8-3-4-10-9(7-8)16(5-6-19-10)12-11(15)13(17)14(12)18/h3-4,7,11-12H,2,5-6,15H2,1H3.
What are the key properties of 3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)cyclobutane-1,2-dione?
3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)cyclobutane-1,2-dione has a molecular weight of 260.29 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)cyclobutane-1,2-dione is sourced from PubChem (CID 143587835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).