3-chloropyridine;3-(2-formyl-4-methoxyphenyl)pyrrolidine-1-carbaldehyde

C18H19ClN2O3 — CID 175576204

IUPAC3-chloropyridine;3-(2-formyl-4-methoxyphenyl)pyrrolidine-1-carbaldehyde
SMILESCOc1ccc(C2CCN(C=O)C2)c(C=O)c1.Clc1cccnc1
InChIInChI=1S/C13H15NO3.C5H4ClN/c1-17-12-2-3-13(11(6-12)8-15)10-4-5-14(7-10)9-16;6-5-2-1-3-7-4-5/h2-3,6,8-10H,4-5,7H2,1H3;1-4H
InChIKeyMYZQRZCHPMHIHX-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.19
Rot. Bonds4

About 3-chloropyridine;3-(2-formyl-4-methoxyphenyl)pyrrolidine-1-carbaldehyde

3-chloropyridine;3-(2-formyl-4-methoxyphenyl)pyrrolidine-1-carbaldehyde (PubChem CID 175576204) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 3-chloropyridine;3-(2-formyl-4-methoxyphenyl)pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name3-chloropyridine;3-(2-formyl-4-methoxyphenyl)pyrrolidine-1-carbaldehyde
PubChem CID175576204
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name3-chloropyridine;3-(2-formyl-4-methoxyphenyl)pyrrolidine-1-carbaldehyde
SMILESCOc1ccc(C2CCN(C=O)C2)c(C=O)c1.Clc1cccnc1
InChIInChI=1S/C13H15NO3.C5H4ClN/c1-17-12-2-3-13(11(6-12)8-15)10-4-5-14(7-10)9-16;6-5-2-1-3-7-4-5/h2-3,6,8-10H,4-5,7H2,1H3;1-4H
InChIKeyMYZQRZCHPMHIHX-UHFFFAOYSA-N
XLogP3.19
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloropyridine;3-(2-formyl-4-methoxyphenyl)pyrrolidine-1-carbaldehyde?
The IUPAC name of 3-chloropyridine;3-(2-formyl-4-methoxyphenyl)pyrrolidine-1-carbaldehyde (CID 175576204) is 3-chloropyridine;3-(2-formyl-4-methoxyphenyl)pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 3-chloropyridine;3-(2-formyl-4-methoxyphenyl)pyrrolidine-1-carbaldehyde?
The canonical SMILES for 3-chloropyridine;3-(2-formyl-4-methoxyphenyl)pyrrolidine-1-carbaldehyde is COc1ccc(C2CCN(C=O)C2)c(C=O)c1.Clc1cccnc1.
What is the InChIKey of 3-chloropyridine;3-(2-formyl-4-methoxyphenyl)pyrrolidine-1-carbaldehyde?
The InChIKey is MYZQRZCHPMHIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3.C5H4ClN/c1-17-12-2-3-13(11(6-12)8-15)10-4-5-14(7-10)9-16;6-5-2-1-3-7-4-5/h2-3,6,8-10H,4-5,7H2,1H3;1-4H.
What are the key properties of 3-chloropyridine;3-(2-formyl-4-methoxyphenyl)pyrrolidine-1-carbaldehyde?
3-chloropyridine;3-(2-formyl-4-methoxyphenyl)pyrrolidine-1-carbaldehyde has a molecular weight of 346.81 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropyridine;3-(2-formyl-4-methoxyphenyl)pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 175576204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).