(E)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]but-2-enoic acid

C12H14N2O4 — CID 175496783

IUPAC(E)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]but-2-enoic acid
SMILESCc1nc(C)c(COC(=O)/C=C/C(=O)O)nc1C
InChIInChI=1S/C12H14N2O4/c1-7-8(2)14-10(9(3)13-7)6-18-12(17)5-4-11(15)16/h4-5H,6H2,1-3H3,(H,15,16)/b5-4+
InChIKeyMRBFOYBPCNKUSF-SNAWJCMRSA-N
MW250.25 g/mol
LogP1.09
Rot. Bonds4

About (E)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]but-2-enoic acid

(E)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]but-2-enoic acid (PubChem CID 175496783) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (E)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]but-2-enoic acid
PubChem CID175496783
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(E)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]but-2-enoic acid
SMILESCc1nc(C)c(COC(=O)/C=C/C(=O)O)nc1C
InChIInChI=1S/C12H14N2O4/c1-7-8(2)14-10(9(3)13-7)6-18-12(17)5-4-11(15)16/h4-5H,6H2,1-3H3,(H,15,16)/b5-4+
InChIKeyMRBFOYBPCNKUSF-SNAWJCMRSA-N
XLogP1.09
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]but-2-enoic acid (CID 175496783) is (E)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]but-2-enoic acid is Cc1nc(C)c(COC(=O)/C=C/C(=O)O)nc1C.
What is the InChIKey of (E)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]but-2-enoic acid?
The InChIKey is MRBFOYBPCNKUSF-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-7-8(2)14-10(9(3)13-7)6-18-12(17)5-4-11(15)16/h4-5H,6H2,1-3H3,(H,15,16)/b5-4+.
What are the key properties of (E)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]but-2-enoic acid?
(E)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]but-2-enoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]but-2-enoic acid is sourced from PubChem (CID 175496783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).