N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide

C15H15N3O4 — CID 6899232

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc[n+]([O-])cc2)cc1OC
InChIInChI=1S/C15H15N3O4/c1-21-13-4-3-11(9-14(13)22-2)10-16-17-15(19)12-5-7-18(20)8-6-12/h3-10H,1-2H3,(H,17,19)/b16-10+
InChIKeyROIWDLPYBFZMSS-MHWRWJLKSA-N
MW301.30 g/mol
LogP1.10
Rot. Bonds5

About N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 6899232) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID6899232
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc[n+]([O-])cc2)cc1OC
InChIInChI=1S/C15H15N3O4/c1-21-13-4-3-11(9-14(13)22-2)10-16-17-15(19)12-5-7-18(20)8-6-12/h3-10H,1-2H3,(H,17,19)/b16-10+
InChIKeyROIWDLPYBFZMSS-MHWRWJLKSA-N
XLogP1.10
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide (CID 6899232) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide is COc1ccc(/C=N/NC(=O)c2cc[n+]([O-])cc2)cc1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is ROIWDLPYBFZMSS-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-21-13-4-3-11(9-14(13)22-2)10-16-17-15(19)12-5-7-18(20)8-6-12/h3-10H,1-2H3,(H,17,19)/b16-10+.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 301.30 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 6899232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).