ethyl 1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate

C16H15N2O5+ — CID 3430202

IUPACethyl 1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate
SMILESCCOC(=O)c1cc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15N2O5/c1-2-23-16(20)12-6-8-17(9-7-12)11-15(19)13-4-3-5-14(10-13)18(21)22/h3-10H,2,11H2,1H3/q+1
InChIKeyCIGHWOZPHIHJBQ-UHFFFAOYSA-N
MW315.31 g/mol
LogP1.94
Rot. Bonds6

About ethyl 1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate

ethyl 1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate (PubChem CID 3430202) has the molecular formula C16H15N2O5+ and a molecular weight of 315.31 g/mol. Its IUPAC name is ethyl 1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate
PubChem CID3430202
Molecular FormulaC16H15N2O5+
Molecular Weight315.31 g/mol
Exact Mass315.10
IUPAC Nameethyl 1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate
SMILESCCOC(=O)c1cc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15N2O5/c1-2-23-16(20)12-6-8-17(9-7-12)11-15(19)13-4-3-5-14(10-13)18(21)22/h3-10H,2,11H2,1H3/q+1
InChIKeyCIGHWOZPHIHJBQ-UHFFFAOYSA-N
XLogP1.94
TPSA90.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 ethyl 1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate (CID 3430202) is ethyl 1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate is CCOC(=O)c1cc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of ethyl 1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate?
The InChIKey is CIGHWOZPHIHJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N2O5/c1-2-23-16(20)12-6-8-17(9-7-12)11-15(19)13-4-3-5-14(10-13)18(21)22/h3-10H,2,11H2,1H3/q+1.
What are the key properties of ethyl 1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate?
ethyl 1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate has a molecular weight of 315.31 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate is sourced from PubChem (CID 3430202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).