(E)-2-acetamido-3-(2-methoxy-4-pyridinyl)prop-2-enoic acid

C11H12N2O4 — CID 104831016

IUPAC(E)-2-acetamido-3-(2-methoxy-4-pyridinyl)prop-2-enoic acid
SMILESCOc1cc(/C=C(/NC(C)=O)C(=O)O)ccn1
InChIInChI=1S/C11H12N2O4/c1-7(14)13-9(11(15)16)5-8-3-4-12-10(6-8)17-2/h3-6H,1-2H3,(H,13,14)(H,15,16)/b9-5+
InChIKeyMFYWBNQOZKCJRM-WEVVVXLNSA-N
MW236.23 g/mol
LogP0.65
Rot. Bonds4

About (E)-2-acetamido-3-(2-methoxy-4-pyridinyl)prop-2-enoic acid

(E)-2-acetamido-3-(2-methoxy-4-pyridinyl)prop-2-enoic acid (PubChem CID 104831016) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is (E)-2-acetamido-3-(2-methoxy-4-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamido-3-(2-methoxy-4-pyridinyl)prop-2-enoic acid
PubChem CID104831016
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name(E)-2-acetamido-3-(2-methoxy-4-pyridinyl)prop-2-enoic acid
SMILESCOc1cc(/C=C(/NC(C)=O)C(=O)O)ccn1
InChIInChI=1S/C11H12N2O4/c1-7(14)13-9(11(15)16)5-8-3-4-12-10(6-8)17-2/h3-6H,1-2H3,(H,13,14)(H,15,16)/b9-5+
InChIKeyMFYWBNQOZKCJRM-WEVVVXLNSA-N
XLogP0.65
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-enoic acid
CID 4768018
2-acetamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 2740034
(Z)-2-acetamido-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 54848084
(Z)-2-acetamido-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 54848318
methyl (E)-2-acetamido-3-pyridin-4-ylprop-2-enoate
CID 121219344
(1E,4E)-1-(2-methoxy-4-pyridinyl)-5-(6-methoxy-3-pyridinyl)penta-1,4-dien-3-one
CID 58442631
(E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 5399285
(Z)-2-acetamido-3-(2,5-dimethoxyphenyl)prop-2-enoic acid
CID 82254507
2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 171137645
(Z)-2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 5397527
2-acetamido-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 67302082
2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 723289

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-(2-methoxy-4-pyridinyl)prop-2-enoic acid?
The IUPAC name of (E)-2-acetamido-3-(2-methoxy-4-pyridinyl)prop-2-enoic acid (CID 104831016) is (E)-2-acetamido-3-(2-methoxy-4-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-acetamido-3-(2-methoxy-4-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-acetamido-3-(2-methoxy-4-pyridinyl)prop-2-enoic acid is COc1cc(/C=C(/NC(C)=O)C(=O)O)ccn1.
What is the InChIKey of (E)-2-acetamido-3-(2-methoxy-4-pyridinyl)prop-2-enoic acid?
The InChIKey is MFYWBNQOZKCJRM-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-7(14)13-9(11(15)16)5-8-3-4-12-10(6-8)17-2/h3-6H,1-2H3,(H,13,14)(H,15,16)/b9-5+.
What are the key properties of (E)-2-acetamido-3-(2-methoxy-4-pyridinyl)prop-2-enoic acid?
(E)-2-acetamido-3-(2-methoxy-4-pyridinyl)prop-2-enoic acid has a molecular weight of 236.23 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamido-3-(2-methoxy-4-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 104831016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).