3-nitro-4-pyrrolidin-1-ylbenzaldehyde

C11H12N2O3 — CID 599518

IUPAC3-nitro-4-pyrrolidin-1-ylbenzaldehyde
SMILESO=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O3/c14-8-9-3-4-10(11(7-9)13(15)16)12-5-1-2-6-12/h3-4,7-8H,1-2,5-6H2
InChIKeyAONHBESCCBXPAD-UHFFFAOYSA-N
MW220.23 g/mol
LogP2.01
Rot. Bonds3

About 3-nitro-4-pyrrolidin-1-ylbenzaldehyde

3-nitro-4-pyrrolidin-1-ylbenzaldehyde (PubChem CID 599518) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-nitro-4-pyrrolidin-1-ylbenzaldehyde.

Molecular Properties

Compound Name3-nitro-4-pyrrolidin-1-ylbenzaldehyde
PubChem CID599518
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name3-nitro-4-pyrrolidin-1-ylbenzaldehyde
SMILESO=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O3/c14-8-9-3-4-10(11(7-9)13(15)16)12-5-1-2-6-12/h3-4,7-8H,1-2,5-6H2
InChIKeyAONHBESCCBXPAD-UHFFFAOYSA-N
XLogP2.01
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 52.01
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

4-(1-Pyrrolidinyl)benzaldehyde
CID 104037
3-Nitro-4-[(2-phenylethyl)amino]benzamide
CID 2959722
[4-(4-Methylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 2905641
4-[Methyl-(1-methylpiperidin-4-yl)amino]-3-nitrobenzamide
CID 4969156
4-(4-Acetylpiperazin-1-yl)-3-nitrobenzamide
CID 4969162
4-(diethylamino)-3-nitro-N-phenylbenzamide
CID 2945792
Aldh3A1-IN-2
CID 20109537
4-(4-Methyl-1-piperazinyl)-3-nitrobenzamide
CID 2905606
Ethanone, 1-(4-(dipropylamino)-3,5-dinitrophenyl)-
CID 40241
N-(4-formyl-2-nitrophenyl)acetamide
CID 291355
3-Nitro-4-(piperidin-1-yl)benzaldehyde
CID 2737076
4-(1-Azepanyl)-3-nitrobenzamide
CID 2907452

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-pyrrolidin-1-ylbenzaldehyde?
The IUPAC name of 3-nitro-4-pyrrolidin-1-ylbenzaldehyde (CID 599518) is 3-nitro-4-pyrrolidin-1-ylbenzaldehyde.
What is the SMILES notation for 3-nitro-4-pyrrolidin-1-ylbenzaldehyde?
The canonical SMILES for 3-nitro-4-pyrrolidin-1-ylbenzaldehyde is O=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-pyrrolidin-1-ylbenzaldehyde?
The InChIKey is AONHBESCCBXPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c14-8-9-3-4-10(11(7-9)13(15)16)12-5-1-2-6-12/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 3-nitro-4-pyrrolidin-1-ylbenzaldehyde?
3-nitro-4-pyrrolidin-1-ylbenzaldehyde has a molecular weight of 220.23 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-pyrrolidin-1-ylbenzaldehyde is sourced from PubChem (CID 599518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).