3-[(Z)-2-hydroxy-2-(5-methylfuran-2-yl)ethenyl]-1,4-benzoxazin-2-one

C15H11NO4 — CID 135447246

IUPAC3-[(Z)-2-hydroxy-2-(5-methylfuran-2-yl)ethenyl]-1,4-benzoxazin-2-one
SMILESCc1ccc(/C(O)=C/c2nc3ccccc3oc2=O)o1
InChIInChI=1S/C15H11NO4/c1-9-6-7-14(19-9)12(17)8-11-15(18)20-13-5-3-2-4-10(13)16-11/h2-8,17H,1H3/b12-8-
InChIKeyXSTHLKBVZIQJEF-WQLSENKSSA-N
MW269.26 g/mol
LogP3.15
Rot. Bonds2

About 3-[(Z)-2-hydroxy-2-(5-methylfuran-2-yl)ethenyl]-1,4-benzoxazin-2-one

3-[(Z)-2-hydroxy-2-(5-methylfuran-2-yl)ethenyl]-1,4-benzoxazin-2-one (PubChem CID 135447246) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-[(Z)-2-hydroxy-2-(5-methylfuran-2-yl)ethenyl]-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[(Z)-2-hydroxy-2-(5-methylfuran-2-yl)ethenyl]-1,4-benzoxazin-2-one
PubChem CID135447246
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name3-[(Z)-2-hydroxy-2-(5-methylfuran-2-yl)ethenyl]-1,4-benzoxazin-2-one
SMILESCc1ccc(/C(O)=C/c2nc3ccccc3oc2=O)o1
InChIInChI=1S/C15H11NO4/c1-9-6-7-14(19-9)12(17)8-11-15(18)20-13-5-3-2-4-10(13)16-11/h2-8,17H,1H3/b12-8-
InChIKeyXSTHLKBVZIQJEF-WQLSENKSSA-N
XLogP3.15
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one
CID 135408468
3-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1,4-benzoxazin-2-one
CID 135408470
3-[(Z)-2-hydroxy-2-naphthalen-1-ylethenyl]-1,4-benzoxazin-2-one
CID 135451187
3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one
CID 705110
3-[(1Z)-2-hydroxyhexa-1,5-dienyl]-1,4-benzoxazin-2-one
CID 139202972
3-[(Z)-2-hydroxyprop-1-enyl]-7-methyl-1,4-benzoxazin-2-one
CID 135815350
3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
CID 135473951
3-[2-(4-ethoxyphenyl)-2-hydroxyethenyl]-7-methyl-1,4-benzoxazin-2-one
CID 135930763
3-ethyl-1,4-benzoxazin-2-one
CID 86094198
3-[2-(furan-2-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one
CID 3757948
6-chloro-3-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one
CID 135451186
3-[(Z)-2-(2,4-dimethoxyphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
CID 135637190

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-hydroxy-2-(5-methylfuran-2-yl)ethenyl]-1,4-benzoxazin-2-one?
The IUPAC name of 3-[(Z)-2-hydroxy-2-(5-methylfuran-2-yl)ethenyl]-1,4-benzoxazin-2-one (CID 135447246) is 3-[(Z)-2-hydroxy-2-(5-methylfuran-2-yl)ethenyl]-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[(Z)-2-hydroxy-2-(5-methylfuran-2-yl)ethenyl]-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[(Z)-2-hydroxy-2-(5-methylfuran-2-yl)ethenyl]-1,4-benzoxazin-2-one is Cc1ccc(/C(O)=C/c2nc3ccccc3oc2=O)o1.
What is the InChIKey of 3-[(Z)-2-hydroxy-2-(5-methylfuran-2-yl)ethenyl]-1,4-benzoxazin-2-one?
The InChIKey is XSTHLKBVZIQJEF-WQLSENKSSA-N. The full InChI is InChI=1S/C15H11NO4/c1-9-6-7-14(19-9)12(17)8-11-15(18)20-13-5-3-2-4-10(13)16-11/h2-8,17H,1H3/b12-8-.
What are the key properties of 3-[(Z)-2-hydroxy-2-(5-methylfuran-2-yl)ethenyl]-1,4-benzoxazin-2-one?
3-[(Z)-2-hydroxy-2-(5-methylfuran-2-yl)ethenyl]-1,4-benzoxazin-2-one has a molecular weight of 269.26 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-hydroxy-2-(5-methylfuran-2-yl)ethenyl]-1,4-benzoxazin-2-one is sourced from PubChem (CID 135447246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).