(E)-N-[2-(4-methoxycarbonylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate

C20H16N2O3 — CID 135068938

IUPAC(E)-N-[2-(4-methoxycarbonylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate
SMILESCOC(=O)c1ccc(-c2cccc[n+]2/N=C(/[O-])c2ccccc2)cc1
InChIInChI=1S/C20H16N2O3/c1-25-20(24)17-12-10-15(11-13-17)18-9-5-6-14-22(18)21-19(23)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyJVFHHSWFSRFRQN-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.00
Rot. Bonds4

About (E)-N-[2-(4-methoxycarbonylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate

(E)-N-[2-(4-methoxycarbonylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate (PubChem CID 135068938) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is (E)-N-[2-(4-methoxycarbonylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate.

Molecular Properties

Compound Name(E)-N-[2-(4-methoxycarbonylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate
PubChem CID135068938
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name(E)-N-[2-(4-methoxycarbonylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate
SMILESCOC(=O)c1ccc(-c2cccc[n+]2/N=C(/[O-])c2ccccc2)cc1
InChIInChI=1S/C20H16N2O3/c1-25-20(24)17-12-10-15(11-13-17)18-9-5-6-14-22(18)21-19(23)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyJVFHHSWFSRFRQN-UHFFFAOYSA-N
XLogP2.00
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[2-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-1-yl]benzenecarboximidate
CID 24862453
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
ethane;methoxymethane;methyl benzoate
CID 90999424
(Z)-N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzenecarboximidate
CID 177427763
methyl 2-phenylazulene-6-carboxylate
CID 23257786
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 3-(1-hydroxypyridin-1-ium-2-yl)benzoate
CID 59479374
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
methyl benzoate;pentane
CID 142510193
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373
methyl benzoate azide
CID 161139797

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-methoxycarbonylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate?
The IUPAC name of (E)-N-[2-(4-methoxycarbonylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate (CID 135068938) is (E)-N-[2-(4-methoxycarbonylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate.
What is the SMILES notation for (E)-N-[2-(4-methoxycarbonylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate?
The canonical SMILES for (E)-N-[2-(4-methoxycarbonylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate is COC(=O)c1ccc(-c2cccc[n+]2/N=C(/[O-])c2ccccc2)cc1.
What is the InChIKey of (E)-N-[2-(4-methoxycarbonylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate?
The InChIKey is JVFHHSWFSRFRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-25-20(24)17-12-10-15(11-13-17)18-9-5-6-14-22(18)21-19(23)16-7-3-2-4-8-16/h2-14H,1H3.
What are the key properties of (E)-N-[2-(4-methoxycarbonylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate?
(E)-N-[2-(4-methoxycarbonylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate has a molecular weight of 332.36 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-methoxycarbonylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate is sourced from PubChem (CID 135068938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).