4-(3-chloro-2-formylphenyl)piperazine-1-carbaldehyde

C12H13ClN2O2 — CID 122470945

IUPAC4-(3-chloro-2-formylphenyl)piperazine-1-carbaldehyde
SMILESO=Cc1c(Cl)cccc1N1CCN(C=O)CC1
InChIInChI=1S/C12H13ClN2O2/c13-11-2-1-3-12(10(11)8-16)15-6-4-14(9-17)5-7-15/h1-3,8-9H,4-7H2
InChIKeyLDSIAVIATKSCLN-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.43
Rot. Bonds3

About 4-(3-chloro-2-formylphenyl)piperazine-1-carbaldehyde

4-(3-chloro-2-formylphenyl)piperazine-1-carbaldehyde (PubChem CID 122470945) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 4-(3-chloro-2-formylphenyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(3-chloro-2-formylphenyl)piperazine-1-carbaldehyde
PubChem CID122470945
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name4-(3-chloro-2-formylphenyl)piperazine-1-carbaldehyde
SMILESO=Cc1c(Cl)cccc1N1CCN(C=O)CC1
InChIInChI=1S/C12H13ClN2O2/c13-11-2-1-3-12(10(11)8-16)15-6-4-14(9-17)5-7-15/h1-3,8-9H,4-7H2
InChIKeyLDSIAVIATKSCLN-UHFFFAOYSA-N
XLogP1.43
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde
CID 29053148
1-(3-chloro-2-formylphenyl)piperidine-4-carboxamide
CID 28603686
ethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate
CID 107877137
4-(2,4-dichlorophenyl)piperazine-1-carbaldehyde
CID 143237581
2-chloro-6-(3,5-dioxopiperazin-1-yl)benzaldehyde
CID 66083550
2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde
CID 43590389
2-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde
CID 63170073
2-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde
CID 66391144
2-chloro-6-(3,4-dimethoxypyrrolidin-1-yl)benzaldehyde
CID 103535007
2-chloro-6-(4-hydroxy-3-methylpiperidin-1-yl)benzaldehyde
CID 114679035
2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzaldehyde
CID 62973418
2,6-dichlorobenzaldehyde;ethane
CID 90823593

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-formylphenyl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(3-chloro-2-formylphenyl)piperazine-1-carbaldehyde (CID 122470945) is 4-(3-chloro-2-formylphenyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(3-chloro-2-formylphenyl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(3-chloro-2-formylphenyl)piperazine-1-carbaldehyde is O=Cc1c(Cl)cccc1N1CCN(C=O)CC1.
What is the InChIKey of 4-(3-chloro-2-formylphenyl)piperazine-1-carbaldehyde?
The InChIKey is LDSIAVIATKSCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c13-11-2-1-3-12(10(11)8-16)15-6-4-14(9-17)5-7-15/h1-3,8-9H,4-7H2.
What are the key properties of 4-(3-chloro-2-formylphenyl)piperazine-1-carbaldehyde?
4-(3-chloro-2-formylphenyl)piperazine-1-carbaldehyde has a molecular weight of 252.70 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-formylphenyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 122470945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).