diethyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)methylidene]propanedioate

C16H18ClNO5 — CID 46274555

IUPACdiethyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=CN1CCOc2ccc(Cl)cc21)C(=O)OCC
InChIInChI=1S/C16H18ClNO5/c1-3-21-15(19)12(16(20)22-4-2)10-18-7-8-23-14-6-5-11(17)9-13(14)18/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyNVVIFFAZAMEYTO-UHFFFAOYSA-N
MW339.78 g/mol
LogP2.55
Rot. Bonds5

About diethyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)methylidene]propanedioate

diethyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)methylidene]propanedioate (PubChem CID 46274555) has the molecular formula C16H18ClNO5 and a molecular weight of 339.78 g/mol. Its IUPAC name is diethyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)methylidene]propanedioate
PubChem CID46274555
Molecular FormulaC16H18ClNO5
Molecular Weight339.78 g/mol
Exact Mass339.09
IUPAC Namediethyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=CN1CCOc2ccc(Cl)cc21)C(=O)OCC
InChIInChI=1S/C16H18ClNO5/c1-3-21-15(19)12(16(20)22-4-2)10-18-7-8-23-14-6-5-11(17)9-13(14)18/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyNVVIFFAZAMEYTO-UHFFFAOYSA-N
XLogP2.55
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)methylidene]propanedioate (CID 46274555) is diethyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)methylidene]propanedioate is CCOC(=O)C(=CN1CCOc2ccc(Cl)cc21)C(=O)OCC.
What is the InChIKey of diethyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)methylidene]propanedioate?
The InChIKey is NVVIFFAZAMEYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO5/c1-3-21-15(19)12(16(20)22-4-2)10-18-7-8-23-14-6-5-11(17)9-13(14)18/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of diethyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)methylidene]propanedioate?
diethyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)methylidene]propanedioate has a molecular weight of 339.78 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)methylidene]propanedioate is sourced from PubChem (CID 46274555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).