4-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde

C13H14N2O5 — CID 62116413

IUPAC4-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(OCC(=O)N2CCCC2)c1
InChIInChI=1S/C13H14N2O5/c16-8-10-3-4-11(15(18)19)12(7-10)20-9-13(17)14-5-1-2-6-14/h3-4,7-8H,1-2,5-6,9H2
InChIKeySFGAVALFTPMNRU-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.41
Rot. Bonds5

About 4-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde

4-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde (PubChem CID 62116413) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 4-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde.

Molecular Properties

Compound Name4-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
PubChem CID62116413
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name4-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(OCC(=O)N2CCCC2)c1
InChIInChI=1S/C13H14N2O5/c16-8-10-3-4-11(15(18)19)12(7-10)20-9-13(17)14-5-1-2-6-14/h3-4,7-8H,1-2,5-6,9H2
InChIKeySFGAVALFTPMNRU-UHFFFAOYSA-N
XLogP1.41
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-(aminomethyl)-2-nitrophenoxy]-1-piperidin-1-ylethanone
CID 62116551
3-(3-hydroxypropoxy)-4-nitrobenzaldehyde
CID 62115712
3-fluoro-4-(2-oxo-2-piperidin-1-ylethoxy)benzaldehyde
CID 103850091
3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde
CID 62116416
2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid
CID 102739663
3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde
CID 115969403
3-[2-(2-hydroxyethoxy)ethoxy]-4-nitrobenzaldehyde
CID 62114322
3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde
CID 102336547
1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one
CID 93212182
1-[2-(5-fluoro-2-nitrophenoxy)acetyl]piperidine-4-carboxamide
CID 8873562
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 31611260
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde?
The IUPAC name of 4-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde (CID 62116413) is 4-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde.
What is the SMILES notation for 4-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde?
The canonical SMILES for 4-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde is O=Cc1ccc([N+](=O)[O-])c(OCC(=O)N2CCCC2)c1.
What is the InChIKey of 4-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde?
The InChIKey is SFGAVALFTPMNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c16-8-10-3-4-11(15(18)19)12(7-10)20-9-13(17)14-5-1-2-6-14/h3-4,7-8H,1-2,5-6,9H2.
What are the key properties of 4-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde?
4-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde has a molecular weight of 278.26 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde is sourced from PubChem (CID 62116413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).