(E)-3-[4-(2-aminoacetyl)phenyl]-1-(1-oxidopyridin-1-ium-4-yl)prop-2-en-1-one

C16H14N2O3 — CID 170860567

IUPAC(E)-3-[4-(2-aminoacetyl)phenyl]-1-(1-oxidopyridin-1-ium-4-yl)prop-2-en-1-one
SMILESNCC(=O)c1ccc(/C=C/C(=O)c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C16H14N2O3/c17-11-16(20)13-4-1-12(2-5-13)3-6-15(19)14-7-9-18(21)10-8-14/h1-10H,11,17H2/b6-3+
InChIKeyJDOUNKPAJCZFDY-ZZXKWVIFSA-N
MW282.30 g/mol
LogP1.36
Rot. Bonds5

About (E)-3-[4-(2-aminoacetyl)phenyl]-1-(1-oxidopyridin-1-ium-4-yl)prop-2-en-1-one

(E)-3-[4-(2-aminoacetyl)phenyl]-1-(1-oxidopyridin-1-ium-4-yl)prop-2-en-1-one (PubChem CID 170860567) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is (E)-3-[4-(2-aminoacetyl)phenyl]-1-(1-oxidopyridin-1-ium-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(2-aminoacetyl)phenyl]-1-(1-oxidopyridin-1-ium-4-yl)prop-2-en-1-one
PubChem CID170860567
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name(E)-3-[4-(2-aminoacetyl)phenyl]-1-(1-oxidopyridin-1-ium-4-yl)prop-2-en-1-one
SMILESNCC(=O)c1ccc(/C=C/C(=O)c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C16H14N2O3/c17-11-16(20)13-4-1-12(2-5-13)3-6-15(19)14-7-9-18(21)10-8-14/h1-10H,11,17H2/b6-3+
InChIKeyJDOUNKPAJCZFDY-ZZXKWVIFSA-N
XLogP1.36
TPSA87.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(1-oxidopyridin-1-ium-4-yl)-3-pyridin-4-ylprop-2-en-1-one
CID 6261046
3-(4-acetylphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one
CID 126959225
3-(4-hydroxyphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one
CID 126959177
(E)-3-(1-oxidopyridin-1-ium-4-yl)prop-2-enoic acid
CID 55255240
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 9448299
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 7918870
(E)-1-(4-bromophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19541409
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183
(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-aminoacetyl)phenyl]-1-(1-oxidopyridin-1-ium-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(2-aminoacetyl)phenyl]-1-(1-oxidopyridin-1-ium-4-yl)prop-2-en-1-one (CID 170860567) is (E)-3-[4-(2-aminoacetyl)phenyl]-1-(1-oxidopyridin-1-ium-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(2-aminoacetyl)phenyl]-1-(1-oxidopyridin-1-ium-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(2-aminoacetyl)phenyl]-1-(1-oxidopyridin-1-ium-4-yl)prop-2-en-1-one is NCC(=O)c1ccc(/C=C/C(=O)c2cc[n+]([O-])cc2)cc1.
What is the InChIKey of (E)-3-[4-(2-aminoacetyl)phenyl]-1-(1-oxidopyridin-1-ium-4-yl)prop-2-en-1-one?
The InChIKey is JDOUNKPAJCZFDY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H14N2O3/c17-11-16(20)13-4-1-12(2-5-13)3-6-15(19)14-7-9-18(21)10-8-14/h1-10H,11,17H2/b6-3+.
What are the key properties of (E)-3-[4-(2-aminoacetyl)phenyl]-1-(1-oxidopyridin-1-ium-4-yl)prop-2-en-1-one?
(E)-3-[4-(2-aminoacetyl)phenyl]-1-(1-oxidopyridin-1-ium-4-yl)prop-2-en-1-one has a molecular weight of 282.30 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-aminoacetyl)phenyl]-1-(1-oxidopyridin-1-ium-4-yl)prop-2-en-1-one is sourced from PubChem (CID 170860567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).