propyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate

C16H16N2O4 — CID 78780070

IUPACpropyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C16H16N2O4/c1-2-11-22-16(20)13-3-5-14(6-4-13)17-15(19)12-7-9-18(21)10-8-12/h3-10H,2,11H2,1H3,(H,17,19)
InChIKeyOGHZCNBJMPKBAV-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.14
Rot. Bonds5

About propyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate

propyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate (PubChem CID 78780070) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is propyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate
PubChem CID78780070
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Namepropyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C16H16N2O4/c1-2-11-22-16(20)13-3-5-14(6-4-13)17-15(19)12-7-9-18(21)10-8-12/h3-10H,2,11H2,1H3,(H,17,19)
InChIKeyOGHZCNBJMPKBAV-UHFFFAOYSA-N
XLogP2.14
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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butyl 4-[(4-iodobenzoyl)amino]benzoate
CID 2164958
[2-(4-acetamidophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
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N-[4-(4-ethoxyphenoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide
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CID 60718902

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate?
The IUPAC name of propyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate (CID 78780070) is propyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate.
What is the SMILES notation for propyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate?
The canonical SMILES for propyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate is CCCOC(=O)c1ccc(NC(=O)c2cc[n+]([O-])cc2)cc1.
What is the InChIKey of propyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate?
The InChIKey is OGHZCNBJMPKBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-2-11-22-16(20)13-3-5-14(6-4-13)17-15(19)12-7-9-18(21)10-8-12/h3-10H,2,11H2,1H3,(H,17,19).
What are the key properties of propyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate?
propyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate has a molecular weight of 300.31 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate is sourced from PubChem (CID 78780070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).