(2Z)-2-(4-ethyl-2-oxo-1,4-benzoxazin-3-ylidene)acetic acid

C12H11NO4 — CID 84817962

IUPAC(2Z)-2-(4-ethyl-2-oxo-1,4-benzoxazin-3-ylidene)acetic acid
SMILESCCN1/C(=C\C(=O)O)C(=O)Oc2ccccc21
InChIInChI=1S/C12H11NO4/c1-2-13-8-5-3-4-6-10(8)17-12(16)9(13)7-11(14)15/h3-7H,2H2,1H3,(H,14,15)/b9-7-
InChIKeyMSRLZTLBLPIDFI-CLFYSBASSA-N
MW233.22 g/mol
LogP1.40
Rot. Bonds2

About (2Z)-2-(4-ethyl-2-oxo-1,4-benzoxazin-3-ylidene)acetic acid

(2Z)-2-(4-ethyl-2-oxo-1,4-benzoxazin-3-ylidene)acetic acid (PubChem CID 84817962) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is (2Z)-2-(4-ethyl-2-oxo-1,4-benzoxazin-3-ylidene)acetic acid.

Molecular Properties

Compound Name(2Z)-2-(4-ethyl-2-oxo-1,4-benzoxazin-3-ylidene)acetic acid
PubChem CID84817962
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name(2Z)-2-(4-ethyl-2-oxo-1,4-benzoxazin-3-ylidene)acetic acid
SMILESCCN1/C(=C\C(=O)O)C(=O)Oc2ccccc21
InChIInChI=1S/C12H11NO4/c1-2-13-8-5-3-4-6-10(8)17-12(16)9(13)7-11(14)15/h3-7H,2H2,1H3,(H,14,15)/b9-7-
InChIKeyMSRLZTLBLPIDFI-CLFYSBASSA-N
XLogP1.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91980868
3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4649201
3-[(2Z)-2-[(2Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-1,3-benzoxazol-3-yl]propanoic acid
CID 97103384
2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid
CID 89493329
(5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2306337
2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]acetic acid
CID 58081931
(E)-4-[4-(diethylamino)phenyl]-1-(3-ethyl-1,3-benzoxazol-2-ylidene)but-3-en-2-one
CID 70564957
(5E)-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3035161
(2R)-2,4-diethyl-1,4-benzoxazin-3-one
CID 140970605
3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-1-phenyl-2-sulfanylideneimidazolidin-4-one
CID 54035584
(3E)-1-chloro-3-(1-ethyl-3,3-dimethylindol-2-ylidene)propan-2-one
CID 89211871
(2Z)-2-[1-(benzenesulfonyl)propylidene]-3-benzyl-1,3-benzoxazole
CID 59360298

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(4-ethyl-2-oxo-1,4-benzoxazin-3-ylidene)acetic acid?
The IUPAC name of (2Z)-2-(4-ethyl-2-oxo-1,4-benzoxazin-3-ylidene)acetic acid (CID 84817962) is (2Z)-2-(4-ethyl-2-oxo-1,4-benzoxazin-3-ylidene)acetic acid.
What is the SMILES notation for (2Z)-2-(4-ethyl-2-oxo-1,4-benzoxazin-3-ylidene)acetic acid?
The canonical SMILES for (2Z)-2-(4-ethyl-2-oxo-1,4-benzoxazin-3-ylidene)acetic acid is CCN1/C(=C\C(=O)O)C(=O)Oc2ccccc21.
What is the InChIKey of (2Z)-2-(4-ethyl-2-oxo-1,4-benzoxazin-3-ylidene)acetic acid?
The InChIKey is MSRLZTLBLPIDFI-CLFYSBASSA-N. The full InChI is InChI=1S/C12H11NO4/c1-2-13-8-5-3-4-6-10(8)17-12(16)9(13)7-11(14)15/h3-7H,2H2,1H3,(H,14,15)/b9-7-.
What are the key properties of (2Z)-2-(4-ethyl-2-oxo-1,4-benzoxazin-3-ylidene)acetic acid?
(2Z)-2-(4-ethyl-2-oxo-1,4-benzoxazin-3-ylidene)acetic acid has a molecular weight of 233.22 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(4-ethyl-2-oxo-1,4-benzoxazin-3-ylidene)acetic acid is sourced from PubChem (CID 84817962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).