2-chloro-6-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde

C16H16ClN3O — CID 29053148

IUPAC2-chloro-6-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde
SMILESO=Cc1c(Cl)cccc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H16ClN3O/c17-14-4-3-5-15(13(14)12-21)19-8-10-20(11-9-19)16-6-1-2-7-18-16/h1-7,12H,8-11H2
InChIKeyVQXPHHRSJQRYRT-UHFFFAOYSA-N
MW301.78 g/mol
LogP2.87
Rot. Bonds3

About 2-chloro-6-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde

2-chloro-6-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde (PubChem CID 29053148) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 2-chloro-6-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde.

Molecular Properties

Compound Name2-chloro-6-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde
PubChem CID29053148
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name2-chloro-6-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde
SMILESO=Cc1c(Cl)cccc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H16ClN3O/c17-14-4-3-5-15(13(14)12-21)19-8-10-20(11-9-19)16-6-1-2-7-18-16/h1-7,12H,8-11H2
InChIKeyVQXPHHRSJQRYRT-UHFFFAOYSA-N
XLogP2.87
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 52.87
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

4-(3-chloro-2-formylphenyl)piperazine-1-carbaldehyde
CID 122470945
4-pyridin-2-ylpiperazine-1-carbaldehyde;hydrochloride
CID 135186029
2-(4-pyridin-2-ylpiperazin-1-yl)benzenesulfonamide
CID 86818361
(E)-3-(2-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 966115
1-chloro-4-pyridin-2-ylpiperazine
CID 130280526
(3-chloro-4-pyrrolidin-1-ylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 131917647
5-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde
CID 4903897
3-chloro-4-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile
CID 63087366
1-fluoro-4-pyridin-2-ylpiperazine
CID 143401045
N-(2,6-dichlorophenyl)-2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 108532324
1-(3-chloro-2-formylphenyl)piperidine-4-carboxamide
CID 28603686
4-pyridin-2-ylpiperazine-1-sulfonic acid
CID 142758233

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde?
The IUPAC name of 2-chloro-6-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde (CID 29053148) is 2-chloro-6-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde.
What is the SMILES notation for 2-chloro-6-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde?
The canonical SMILES for 2-chloro-6-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde is O=Cc1c(Cl)cccc1N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-chloro-6-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde?
The InChIKey is VQXPHHRSJQRYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-14-4-3-5-15(13(14)12-21)19-8-10-20(11-9-19)16-6-1-2-7-18-16/h1-7,12H,8-11H2.
What are the key properties of 2-chloro-6-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde?
2-chloro-6-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde has a molecular weight of 301.78 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde is sourced from PubChem (CID 29053148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).