(2E,4E)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)hexa-2,4-dienoic acid

C14H13NO4 — CID 116822556

IUPAC(2E,4E)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)hexa-2,4-dienoic acid
SMILESC/C(=C\C=C\C(=O)O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H13NO4/c1-9(3-2-4-14(17)18)10-5-6-12-11(7-10)15-13(16)8-19-12/h2-7H,8H2,1H3,(H,15,16)(H,17,18)/b4-2+,9-3+
InChIKeyFWKRFIMRDKQHHT-QIAUARBPSA-N
MW259.26 g/mol
LogP2.06
Rot. Bonds3

About (2E,4E)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)hexa-2,4-dienoic acid

(2E,4E)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)hexa-2,4-dienoic acid (PubChem CID 116822556) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is (2E,4E)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)hexa-2,4-dienoic acid
PubChem CID116822556
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name(2E,4E)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)hexa-2,4-dienoic acid
SMILESC/C(=C\C=C\C(=O)O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H13NO4/c1-9(3-2-4-14(17)18)10-5-6-12-11(7-10)15-13(16)8-19-12/h2-7H,8H2,1H3,(H,15,16)(H,17,18)/b4-2+,9-3+
InChIKeyFWKRFIMRDKQHHT-QIAUARBPSA-N
XLogP2.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 45286055
6-(4-acetylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110763765
6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one
CID 43161468
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 43339523
N-(4-acetamidophenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53023831
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970
N-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide
CID 78843937
6-(2-methylfuran-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43463267
2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid
CID 116924212

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)hexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)hexa-2,4-dienoic acid (CID 116822556) is (2E,4E)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)hexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)hexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)hexa-2,4-dienoic acid is C/C(=C\C=C\C(=O)O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of (2E,4E)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)hexa-2,4-dienoic acid?
The InChIKey is FWKRFIMRDKQHHT-QIAUARBPSA-N. The full InChI is InChI=1S/C14H13NO4/c1-9(3-2-4-14(17)18)10-5-6-12-11(7-10)15-13(16)8-19-12/h2-7H,8H2,1H3,(H,15,16)(H,17,18)/b4-2+,9-3+.
What are the key properties of (2E,4E)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)hexa-2,4-dienoic acid?
(2E,4E)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)hexa-2,4-dienoic acid has a molecular weight of 259.26 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)hexa-2,4-dienoic acid is sourced from PubChem (CID 116822556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).