methyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate

C11H12N2O3 — CID 86754877

IUPACmethyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(NC(C)=O)nc1
InChIInChI=1S/C11H12N2O3/c1-8(14)13-10-5-3-9(7-12-10)4-6-11(15)16-2/h3-7H,1-2H3,(H,12,13,14)/b6-4+
InChIKeyUCZQTJJYEPSTII-GQCTYLIASA-N
MW220.23 g/mol
LogP1.23
Rot. Bonds3

About methyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate

methyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate (PubChem CID 86754877) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is methyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate
PubChem CID86754877
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Namemethyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(NC(C)=O)nc1
InChIInChI=1S/C11H12N2O3/c1-8(14)13-10-5-3-9(7-12-10)4-6-11(15)16-2/h3-7H,1-2H3,(H,12,13,14)/b6-4+
InChIKeyUCZQTJJYEPSTII-GQCTYLIASA-N
XLogP1.23
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[6-(ethylamino)-3-pyridinyl]prop-2-enoate
CID 156788689
N-[5-[(E)-2-(6-formamido-3-pyridinyl)ethenyl]-2-pyridinyl]acetamide
CID 134421519
methyl 3-(6-acetamido-2-methyl-3-pyridinyl)prop-2-enoate
CID 169479439
ethane;(E)-3-[6-[(4-methoxy-4-oxobutanoyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 144568230
methyl 4-[[5-[(E)-3-nitroso-3-oxoprop-1-enyl]-2-pyridinyl]amino]-4-oxobutanoate
CID 90061168
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
methyl 3-(2H-benzotriazol-5-yl)prop-2-enoate
CID 169479108
tert-butyl carbamate;methyl (E)-3-(6-amino-3-pyridinyl)prop-2-enoate
CID 144636845
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl (E)-3-[4-(2-acetamidoethoxy)phenyl]prop-2-enoate
CID 146673178
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6064785
methyl (E)-3-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]prop-2-enoate
CID 101358930

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate (CID 86754877) is methyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate is COC(=O)/C=C/c1ccc(NC(C)=O)nc1.
What is the InChIKey of methyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate?
The InChIKey is UCZQTJJYEPSTII-GQCTYLIASA-N. The full InChI is InChI=1S/C11H12N2O3/c1-8(14)13-10-5-3-9(7-12-10)4-6-11(15)16-2/h3-7H,1-2H3,(H,12,13,14)/b6-4+.
What are the key properties of methyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate?
methyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate has a molecular weight of 220.23 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 86754877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).