1-[2-(4-nitrophenyl)ethyl]-2-oxopyridine-4-carboxylic acid

C14H12N2O5 — CID 82898260

IUPAC1-[2-(4-nitrophenyl)ethyl]-2-oxopyridine-4-carboxylic acid
SMILESO=C(O)c1ccn(CCc2ccc([N+](=O)[O-])cc2)c(=O)c1
InChIInChI=1S/C14H12N2O5/c17-13-9-11(14(18)19)6-8-15(13)7-5-10-1-3-12(4-2-10)16(20)21/h1-4,6,8-9H,5,7H2,(H,18,19)
InChIKeyCRWRVVBDDGZWLZ-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.70
Rot. Bonds5

About 1-[2-(4-nitrophenyl)ethyl]-2-oxopyridine-4-carboxylic acid

1-[2-(4-nitrophenyl)ethyl]-2-oxopyridine-4-carboxylic acid (PubChem CID 82898260) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)ethyl]-2-oxopyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)ethyl]-2-oxopyridine-4-carboxylic acid
PubChem CID82898260
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name1-[2-(4-nitrophenyl)ethyl]-2-oxopyridine-4-carboxylic acid
SMILESO=C(O)c1ccn(CCc2ccc([N+](=O)[O-])cc2)c(=O)c1
InChIInChI=1S/C14H12N2O5/c17-13-9-11(14(18)19)6-8-15(13)7-5-10-1-3-12(4-2-10)16(20)21/h1-4,6,8-9H,5,7H2,(H,18,19)
InChIKeyCRWRVVBDDGZWLZ-UHFFFAOYSA-N
XLogP1.70
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-[2-(4-nitrophenyl)ethyl]-6-oxopyridine-3-carboxylic acid
CID 43520066
1-[2-(4-nitrophenyl)ethyl]pyridin-2-one
CID 116618476
1-(3-fluoropropyl)-2-oxopyridine-4-carboxylic acid
CID 44600577
1-(5-hydroxypentyl)-2-oxopyridine-4-carboxylic acid
CID 82901975
5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid
CID 59058024
1,3-bis[2-(4-nitrophenyl)ethyl]imidazolidin-2-one
CID 171776955
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 67513412
1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride
CID 70071583
2-oxo-1-(2-propoxyethyl)pyridine-4-carboxylic acid
CID 106453909
1-[(4-methoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 80502819
3-(4-nitrophenyl)propanoate
CID 6923582

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenyl)ethyl]-2-oxopyridine-4-carboxylic acid?
The IUPAC name of 1-[2-(4-nitrophenyl)ethyl]-2-oxopyridine-4-carboxylic acid (CID 82898260) is 1-[2-(4-nitrophenyl)ethyl]-2-oxopyridine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-nitrophenyl)ethyl]-2-oxopyridine-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-nitrophenyl)ethyl]-2-oxopyridine-4-carboxylic acid is O=C(O)c1ccn(CCc2ccc([N+](=O)[O-])cc2)c(=O)c1.
What is the InChIKey of 1-[2-(4-nitrophenyl)ethyl]-2-oxopyridine-4-carboxylic acid?
The InChIKey is CRWRVVBDDGZWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c17-13-9-11(14(18)19)6-8-15(13)7-5-10-1-3-12(4-2-10)16(20)21/h1-4,6,8-9H,5,7H2,(H,18,19).
What are the key properties of 1-[2-(4-nitrophenyl)ethyl]-2-oxopyridine-4-carboxylic acid?
1-[2-(4-nitrophenyl)ethyl]-2-oxopyridine-4-carboxylic acid has a molecular weight of 288.26 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenyl)ethyl]-2-oxopyridine-4-carboxylic acid is sourced from PubChem (CID 82898260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).