4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde

C13H16ClNO — CID 114844419

IUPAC4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde
SMILESCC1CN(c2cc(Cl)ccc2C=O)CC1C
InChIInChI=1S/C13H16ClNO/c1-9-6-15(7-10(9)2)13-5-12(14)4-3-11(13)8-16/h3-5,8-10H,6-7H2,1-2H3
InChIKeySUZFFZRDTRAJEF-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.24
Rot. Bonds2

About 4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde

4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde (PubChem CID 114844419) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde
PubChem CID114844419
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde
SMILESCC1CN(c2cc(Cl)ccc2C=O)CC1C
InChIInChI=1S/C13H16ClNO/c1-9-6-15(7-10(9)2)13-5-12(14)4-3-11(13)8-16/h3-5,8-10H,6-7H2,1-2H3
InChIKeySUZFFZRDTRAJEF-UHFFFAOYSA-N
XLogP3.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde?
The IUPAC name of 4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde (CID 114844419) is 4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde.
What is the SMILES notation for 4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde?
The canonical SMILES for 4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde is CC1CN(c2cc(Cl)ccc2C=O)CC1C.
What is the InChIKey of 4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde?
The InChIKey is SUZFFZRDTRAJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-9-6-15(7-10(9)2)13-5-12(14)4-3-11(13)8-16/h3-5,8-10H,6-7H2,1-2H3.
What are the key properties of 4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde?
4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde has a molecular weight of 237.73 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde is sourced from PubChem (CID 114844419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).