5-(3-ethylpyrrolidin-1-yl)-2-nitrobenzaldehyde

C13H16N2O3 — CID 114057739

IUPAC5-(3-ethylpyrrolidin-1-yl)-2-nitrobenzaldehyde
SMILESCCC1CCN(c2ccc([N+](=O)[O-])c(C=O)c2)C1
InChIInChI=1S/C13H16N2O3/c1-2-10-5-6-14(8-10)12-3-4-13(15(17)18)11(7-12)9-16/h3-4,7,9-10H,2,5-6,8H2,1H3
InChIKeyWLZVZLCTSHHYLU-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.64
Rot. Bonds4

About 5-(3-ethylpyrrolidin-1-yl)-2-nitrobenzaldehyde

5-(3-ethylpyrrolidin-1-yl)-2-nitrobenzaldehyde (PubChem CID 114057739) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-(3-ethylpyrrolidin-1-yl)-2-nitrobenzaldehyde.

Molecular Properties

Compound Name5-(3-ethylpyrrolidin-1-yl)-2-nitrobenzaldehyde
PubChem CID114057739
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name5-(3-ethylpyrrolidin-1-yl)-2-nitrobenzaldehyde
SMILESCCC1CCN(c2ccc([N+](=O)[O-])c(C=O)c2)C1
InChIInChI=1S/C13H16N2O3/c1-2-10-5-6-14(8-10)12-3-4-13(15(17)18)11(7-12)9-16/h3-4,7,9-10H,2,5-6,8H2,1H3
InChIKeyWLZVZLCTSHHYLU-UHFFFAOYSA-N
XLogP2.64
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-[1-(3-formyl-4-nitrophenyl)piperidin-4-yl]acetamide
CID 19086846
5-(2,4-dimethylpiperazin-1-yl)-2-nitrobenzaldehyde
CID 114087226
4-ethyl-1-(3-iodo-4-nitrophenyl)azepane
CID 106494505
5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid
CID 62062751
1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613660
2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 115499938
[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]methanol
CID 47281098
3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784571
1-(3-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 22320998
5-(2,5-dimethylmorpholin-4-yl)-2-nitrobenzaldehyde
CID 114057694
2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile
CID 112698427
[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol
CID 63677507

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylpyrrolidin-1-yl)-2-nitrobenzaldehyde?
The IUPAC name of 5-(3-ethylpyrrolidin-1-yl)-2-nitrobenzaldehyde (CID 114057739) is 5-(3-ethylpyrrolidin-1-yl)-2-nitrobenzaldehyde.
What is the SMILES notation for 5-(3-ethylpyrrolidin-1-yl)-2-nitrobenzaldehyde?
The canonical SMILES for 5-(3-ethylpyrrolidin-1-yl)-2-nitrobenzaldehyde is CCC1CCN(c2ccc([N+](=O)[O-])c(C=O)c2)C1.
What is the InChIKey of 5-(3-ethylpyrrolidin-1-yl)-2-nitrobenzaldehyde?
The InChIKey is WLZVZLCTSHHYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-10-5-6-14(8-10)12-3-4-13(15(17)18)11(7-12)9-16/h3-4,7,9-10H,2,5-6,8H2,1H3.
What are the key properties of 5-(3-ethylpyrrolidin-1-yl)-2-nitrobenzaldehyde?
5-(3-ethylpyrrolidin-1-yl)-2-nitrobenzaldehyde has a molecular weight of 248.28 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylpyrrolidin-1-yl)-2-nitrobenzaldehyde is sourced from PubChem (CID 114057739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).