1-(2,6-dichloro-4-nitrophenyl)piperidine-2-carbaldehyde

C12H12Cl2N2O3 — CID 106892004

IUPAC1-(2,6-dichloro-4-nitrophenyl)piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H12Cl2N2O3/c13-10-5-9(16(18)19)6-11(14)12(10)15-4-2-1-3-8(15)7-17/h5-8H,1-4H2
InChIKeyNDGGLJWQIIUNBH-UHFFFAOYSA-N
MW303.14 g/mol
LogP3.46
Rot. Bonds3

About 1-(2,6-dichloro-4-nitrophenyl)piperidine-2-carbaldehyde

1-(2,6-dichloro-4-nitrophenyl)piperidine-2-carbaldehyde (PubChem CID 106892004) has the molecular formula C12H12Cl2N2O3 and a molecular weight of 303.14 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-nitrophenyl)piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-(2,6-dichloro-4-nitrophenyl)piperidine-2-carbaldehyde
PubChem CID106892004
Molecular FormulaC12H12Cl2N2O3
Molecular Weight303.14 g/mol
Exact Mass302.02
IUPAC Name1-(2,6-dichloro-4-nitrophenyl)piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H12Cl2N2O3/c13-10-5-9(16(18)19)6-11(14)12(10)15-4-2-1-3-8(15)7-17/h5-8H,1-4H2
InChIKeyNDGGLJWQIIUNBH-UHFFFAOYSA-N
XLogP3.46
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2,6-dichloro-4-nitrophenyl)piperidine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2,6-dichloro-4-nitrophenyl)piperidin-2-yl]ethanol
CID 106891932
1-(2-chloro-4,6-dinitrophenyl)-2-methylpiperidine
CID 50880002
[1-(2,6-dichloro-4-nitrophenyl)-3-methylpiperidin-2-yl]methanamine
CID 106891806
2-chloro-4-(2-ethenylpiperidin-1-yl)-5-nitrobenzonitrile
CID 163219774
[1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol
CID 103952600
2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107189758
1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid
CID 106891078
(3R)-1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-ol
CID 103952620
3-chloro-5-nitro-2-(2-propan-2-ylpyrrolidin-1-yl)benzoic acid
CID 107190883
3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 107189705
1-(3,5-dimethylphenyl)piperidine-2-carbaldehyde
CID 174971713
(2R,6S)-1-(2-bromo-6-chloro-4-nitrophenyl)-2,6-dimethylpiperidine
CID 100804935

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-nitrophenyl)piperidine-2-carbaldehyde?
The IUPAC name of 1-(2,6-dichloro-4-nitrophenyl)piperidine-2-carbaldehyde (CID 106892004) is 1-(2,6-dichloro-4-nitrophenyl)piperidine-2-carbaldehyde.
What is the SMILES notation for 1-(2,6-dichloro-4-nitrophenyl)piperidine-2-carbaldehyde?
The canonical SMILES for 1-(2,6-dichloro-4-nitrophenyl)piperidine-2-carbaldehyde is O=CC1CCCCN1c1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-(2,6-dichloro-4-nitrophenyl)piperidine-2-carbaldehyde?
The InChIKey is NDGGLJWQIIUNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O3/c13-10-5-9(16(18)19)6-11(14)12(10)15-4-2-1-3-8(15)7-17/h5-8H,1-4H2.
What are the key properties of 1-(2,6-dichloro-4-nitrophenyl)piperidine-2-carbaldehyde?
1-(2,6-dichloro-4-nitrophenyl)piperidine-2-carbaldehyde has a molecular weight of 303.14 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-nitrophenyl)piperidine-2-carbaldehyde is sourced from PubChem (CID 106892004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).