3-nitro-4-[2-(pyrrolidine-1-carbonyl)phenoxy]benzaldehyde

C18H16N2O5 — CID 1253245

IUPAC3-nitro-4-[2-(pyrrolidine-1-carbonyl)phenoxy]benzaldehyde
SMILESO=Cc1ccc(Oc2ccccc2C(=O)N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N2O5/c21-12-13-7-8-17(15(11-13)20(23)24)25-16-6-2-1-5-14(16)18(22)19-9-3-4-10-19/h1-2,5-8,11-12H,3-4,9-10H2
InChIKeyPWYDTCYMGCZXQW-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.44
Rot. Bonds5

About 3-nitro-4-[2-(pyrrolidine-1-carbonyl)phenoxy]benzaldehyde

3-nitro-4-[2-(pyrrolidine-1-carbonyl)phenoxy]benzaldehyde (PubChem CID 1253245) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 3-nitro-4-[2-(pyrrolidine-1-carbonyl)phenoxy]benzaldehyde.

Molecular Properties

Compound Name3-nitro-4-[2-(pyrrolidine-1-carbonyl)phenoxy]benzaldehyde
PubChem CID1253245
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name3-nitro-4-[2-(pyrrolidine-1-carbonyl)phenoxy]benzaldehyde
SMILESO=Cc1ccc(Oc2ccccc2C(=O)N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N2O5/c21-12-13-7-8-17(15(11-13)20(23)24)25-16-6-2-1-5-14(16)18(22)19-9-3-4-10-19/h1-2,5-8,11-12H,3-4,9-10H2
InChIKeyPWYDTCYMGCZXQW-UHFFFAOYSA-N
XLogP3.44
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[2-(pyrrolidine-1-carbonyl)phenoxy]benzaldehyde?
The IUPAC name of 3-nitro-4-[2-(pyrrolidine-1-carbonyl)phenoxy]benzaldehyde (CID 1253245) is 3-nitro-4-[2-(pyrrolidine-1-carbonyl)phenoxy]benzaldehyde.
What is the SMILES notation for 3-nitro-4-[2-(pyrrolidine-1-carbonyl)phenoxy]benzaldehyde?
The canonical SMILES for 3-nitro-4-[2-(pyrrolidine-1-carbonyl)phenoxy]benzaldehyde is O=Cc1ccc(Oc2ccccc2C(=O)N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[2-(pyrrolidine-1-carbonyl)phenoxy]benzaldehyde?
The InChIKey is PWYDTCYMGCZXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c21-12-13-7-8-17(15(11-13)20(23)24)25-16-6-2-1-5-14(16)18(22)19-9-3-4-10-19/h1-2,5-8,11-12H,3-4,9-10H2.
What are the key properties of 3-nitro-4-[2-(pyrrolidine-1-carbonyl)phenoxy]benzaldehyde?
3-nitro-4-[2-(pyrrolidine-1-carbonyl)phenoxy]benzaldehyde has a molecular weight of 340.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[2-(pyrrolidine-1-carbonyl)phenoxy]benzaldehyde is sourced from PubChem (CID 1253245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).