3-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzaldehyde

C18H16N2O4 — CID 141446618

IUPAC3-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc(C(=O)N3CCCC3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N2O4/c21-12-13-3-8-16(17(11-13)20(23)24)14-4-6-15(7-5-14)18(22)19-9-1-2-10-19/h3-8,11-12H,1-2,9-10H2
InChIKeyWXJSFYDURYCUTI-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.31
Rot. Bonds4

About 3-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzaldehyde

3-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzaldehyde (PubChem CID 141446618) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzaldehyde.

Molecular Properties

Compound Name3-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzaldehyde
PubChem CID141446618
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name3-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc(C(=O)N3CCCC3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N2O4/c21-12-13-3-8-16(17(11-13)20(23)24)14-4-6-15(7-5-14)18(22)19-9-1-2-10-19/h3-8,11-12H,1-2,9-10H2
InChIKeyWXJSFYDURYCUTI-UHFFFAOYSA-N
XLogP3.31
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.31
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-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 62116413
azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
CID 103604579
[(3S)-3-aminopyrrolidin-1-yl]-[4-(4-methyl-2-nitrophenyl)phenyl]methanone
CID 175338494
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
(3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone
CID 62681083
(4-methylphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2960842
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
4-(2,4-dinitrophenyl)benzoic acid
CID 57346496
(E)-2-(cyanomethyl)-3-[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]prop-2-enoic acid
CID 66960270
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
3,5-dinitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 7304298
(4-bromophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2887650

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzaldehyde?
The IUPAC name of 3-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzaldehyde (CID 141446618) is 3-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzaldehyde.
What is the SMILES notation for 3-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzaldehyde?
The canonical SMILES for 3-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzaldehyde is O=Cc1ccc(-c2ccc(C(=O)N3CCCC3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzaldehyde?
The InChIKey is WXJSFYDURYCUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-12-13-3-8-16(17(11-13)20(23)24)14-4-6-15(7-5-14)18(22)19-9-1-2-10-19/h3-8,11-12H,1-2,9-10H2.
What are the key properties of 3-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzaldehyde?
3-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzaldehyde has a molecular weight of 324.34 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzaldehyde is sourced from PubChem (CID 141446618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).