2-chloro-6-(3,4-dimethoxypyrrolidin-1-yl)benzaldehyde

C13H16ClNO3 — CID 103535007

IUPAC2-chloro-6-(3,4-dimethoxypyrrolidin-1-yl)benzaldehyde
SMILESCOC1CN(c2cccc(Cl)c2C=O)CC1OC
InChIInChI=1S/C13H16ClNO3/c1-17-12-6-15(7-13(12)18-2)11-5-3-4-10(14)9(11)8-16/h3-5,8,12-13H,6-7H2,1-2H3
InChIKeyKWWJQMDUGCFFEZ-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.00
Rot. Bonds4

About 2-chloro-6-(3,4-dimethoxypyrrolidin-1-yl)benzaldehyde

2-chloro-6-(3,4-dimethoxypyrrolidin-1-yl)benzaldehyde (PubChem CID 103535007) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-chloro-6-(3,4-dimethoxypyrrolidin-1-yl)benzaldehyde.

Molecular Properties

Compound Name2-chloro-6-(3,4-dimethoxypyrrolidin-1-yl)benzaldehyde
PubChem CID103535007
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-chloro-6-(3,4-dimethoxypyrrolidin-1-yl)benzaldehyde
SMILESCOC1CN(c2cccc(Cl)c2C=O)CC1OC
InChIInChI=1S/C13H16ClNO3/c1-17-12-6-15(7-13(12)18-2)11-5-3-4-10(14)9(11)8-16/h3-5,8,12-13H,6-7H2,1-2H3
InChIKeyKWWJQMDUGCFFEZ-UHFFFAOYSA-N
XLogP2.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde
CID 66391144
2-chloro-6-(4-hydroxy-3-methylpiperidin-1-yl)benzaldehyde
CID 114679035
4-(3-chloro-2-formylphenyl)piperazine-1-carbaldehyde
CID 122470945
2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde
CID 43590389
2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzaldehyde
CID 62973418
2-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde
CID 63170073
2-fluoro-6-(3-methoxy-4-methylpiperidin-1-yl)benzaldehyde
CID 114065164
2-chloro-6-(3,5-dioxopiperazin-1-yl)benzaldehyde
CID 66083550
2,6-dichlorobenzaldehyde;ethane
CID 90823593
1-(3-chloro-2-formylphenyl)piperidine-4-carboxamide
CID 28603686
ethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate
CID 107877137
3-[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 79184454

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3,4-dimethoxypyrrolidin-1-yl)benzaldehyde?
The IUPAC name of 2-chloro-6-(3,4-dimethoxypyrrolidin-1-yl)benzaldehyde (CID 103535007) is 2-chloro-6-(3,4-dimethoxypyrrolidin-1-yl)benzaldehyde.
What is the SMILES notation for 2-chloro-6-(3,4-dimethoxypyrrolidin-1-yl)benzaldehyde?
The canonical SMILES for 2-chloro-6-(3,4-dimethoxypyrrolidin-1-yl)benzaldehyde is COC1CN(c2cccc(Cl)c2C=O)CC1OC.
What is the InChIKey of 2-chloro-6-(3,4-dimethoxypyrrolidin-1-yl)benzaldehyde?
The InChIKey is KWWJQMDUGCFFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-17-12-6-15(7-13(12)18-2)11-5-3-4-10(14)9(11)8-16/h3-5,8,12-13H,6-7H2,1-2H3.
What are the key properties of 2-chloro-6-(3,4-dimethoxypyrrolidin-1-yl)benzaldehyde?
2-chloro-6-(3,4-dimethoxypyrrolidin-1-yl)benzaldehyde has a molecular weight of 269.73 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3,4-dimethoxypyrrolidin-1-yl)benzaldehyde is sourced from PubChem (CID 103535007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).