6-[(E)-2-(6-oxo-1H-pyrimidin-2-yl)ethenyl]-4H-1,4-benzoxazin-3-one

C14H11N3O3 — CID 100638920

IUPAC6-[(E)-2-(6-oxo-1H-pyrimidin-2-yl)ethenyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(/C=C/c3nccc(=O)[nH]3)cc2N1
InChIInChI=1S/C14H11N3O3/c18-13-5-6-15-12(17-13)4-2-9-1-3-11-10(7-9)16-14(19)8-20-11/h1-7H,8H2,(H,16,19)(H,15,17,18)/b4-2+
InChIKeyMVGVQPYLJIJBRO-DUXPYHPUSA-N
MW269.26 g/mol
LogP1.27
Rot. Bonds2

About 6-[(E)-2-(6-oxo-1H-pyrimidin-2-yl)ethenyl]-4H-1,4-benzoxazin-3-one

6-[(E)-2-(6-oxo-1H-pyrimidin-2-yl)ethenyl]-4H-1,4-benzoxazin-3-one (PubChem CID 100638920) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 6-[(E)-2-(6-oxo-1H-pyrimidin-2-yl)ethenyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(E)-2-(6-oxo-1H-pyrimidin-2-yl)ethenyl]-4H-1,4-benzoxazin-3-one
PubChem CID100638920
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name6-[(E)-2-(6-oxo-1H-pyrimidin-2-yl)ethenyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(/C=C/c3nccc(=O)[nH]3)cc2N1
InChIInChI=1S/C14H11N3O3/c18-13-5-6-15-12(17-13)4-2-9-1-3-11-10(7-9)16-14(19)8-20-11/h1-7H,8H2,(H,16,19)(H,15,17,18)/b4-2+
InChIKeyMVGVQPYLJIJBRO-DUXPYHPUSA-N
XLogP1.27
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[(E)-2-(6-oxo-1H-pyrimidin-2-yl)ethenyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 68982207
6-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 68977937
4-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzaldehyde
CID 76611328
6-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-4H-1,4-benzoxazin-3-one
CID 76611324
5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87966357
4,6-dihydropyrazino[2,3-g][1,4]benzoxazine-3,7-dione
CID 90860605
6-(2,2-diphenylethenyl)-4H-1,4-benzoxazin-3-one
CID 11702621
6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
CID 116947633
7-[(E)-2-phenylethenyl]-1H-pyrido[3,4-b][1,4]oxazin-2-one
CID 86730947
6-phosphanyl-4H-1,4-benzoxazin-3-one
CID 142138259
6-[(2-methyl-4-pyridinyl)oxy]-4H-1,4-benzoxazin-3-one
CID 145481089
2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 68978797

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(6-oxo-1H-pyrimidin-2-yl)ethenyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(E)-2-(6-oxo-1H-pyrimidin-2-yl)ethenyl]-4H-1,4-benzoxazin-3-one (CID 100638920) is 6-[(E)-2-(6-oxo-1H-pyrimidin-2-yl)ethenyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(E)-2-(6-oxo-1H-pyrimidin-2-yl)ethenyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(E)-2-(6-oxo-1H-pyrimidin-2-yl)ethenyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(/C=C/c3nccc(=O)[nH]3)cc2N1.
What is the InChIKey of 6-[(E)-2-(6-oxo-1H-pyrimidin-2-yl)ethenyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is MVGVQPYLJIJBRO-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H11N3O3/c18-13-5-6-15-12(17-13)4-2-9-1-3-11-10(7-9)16-14(19)8-20-11/h1-7H,8H2,(H,16,19)(H,15,17,18)/b4-2+.
What are the key properties of 6-[(E)-2-(6-oxo-1H-pyrimidin-2-yl)ethenyl]-4H-1,4-benzoxazin-3-one?
6-[(E)-2-(6-oxo-1H-pyrimidin-2-yl)ethenyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 269.26 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(6-oxo-1H-pyrimidin-2-yl)ethenyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 100638920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).