4-(2,5-dichloro-4-methoxybenzoyl)piperazine-1-carbaldehyde

C13H14Cl2N2O3 — CID 110763082

IUPAC4-(2,5-dichloro-4-methoxybenzoyl)piperazine-1-carbaldehyde
SMILESCOc1cc(Cl)c(C(=O)N2CCN(C=O)CC2)cc1Cl
InChIInChI=1S/C13H14Cl2N2O3/c1-20-12-7-10(14)9(6-11(12)15)13(19)17-4-2-16(8-18)3-5-17/h6-8H,2-5H2,1H3
InChIKeyRIFGKXQWMONJIU-UHFFFAOYSA-N
MW317.17 g/mol
LogP1.92
Rot. Bonds3

About 4-(2,5-dichloro-4-methoxybenzoyl)piperazine-1-carbaldehyde

4-(2,5-dichloro-4-methoxybenzoyl)piperazine-1-carbaldehyde (PubChem CID 110763082) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 4-(2,5-dichloro-4-methoxybenzoyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(2,5-dichloro-4-methoxybenzoyl)piperazine-1-carbaldehyde
PubChem CID110763082
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name4-(2,5-dichloro-4-methoxybenzoyl)piperazine-1-carbaldehyde
SMILESCOc1cc(Cl)c(C(=O)N2CCN(C=O)CC2)cc1Cl
InChIInChI=1S/C13H14Cl2N2O3/c1-20-12-7-10(14)9(6-11(12)15)13(19)17-4-2-16(8-18)3-5-17/h6-8H,2-5H2,1H3
InChIKeyRIFGKXQWMONJIU-UHFFFAOYSA-N
XLogP1.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 51.92
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

methyl 4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808771
1-[4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805791
4-(5-chloro-4-ethoxy-2-methylbenzoyl)piperazine-1-carbaldehyde
CID 110762143
N-(4-chloro-2,5-dimethoxyphenyl)-4-formylpiperazine-1-carbothioamide
CID 3456143
[4-(3-chloro-4-methoxyphenyl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 113077108
[4-(5-chloro-4-methoxy-2-methylbenzoyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 110814060
(5-chloro-4-methoxy-2-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110762112
[4-(2-chlorobenzoyl)piperazin-1-yl]-(4-methoxy-3-methylphenyl)methanone
CID 110802816
4-[6-(5-chloro-2-methoxyanilino)pyridazine-3-carbonyl]piperazine-1-carbaldehyde
CID 109117020
[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 34477784
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 113080152
(5-chloro-2-methoxy-4-methylphenyl)-piperidin-1-ylmethanone
CID 110762027

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichloro-4-methoxybenzoyl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(2,5-dichloro-4-methoxybenzoyl)piperazine-1-carbaldehyde (CID 110763082) is 4-(2,5-dichloro-4-methoxybenzoyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(2,5-dichloro-4-methoxybenzoyl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(2,5-dichloro-4-methoxybenzoyl)piperazine-1-carbaldehyde is COc1cc(Cl)c(C(=O)N2CCN(C=O)CC2)cc1Cl.
What is the InChIKey of 4-(2,5-dichloro-4-methoxybenzoyl)piperazine-1-carbaldehyde?
The InChIKey is RIFGKXQWMONJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c1-20-12-7-10(14)9(6-11(12)15)13(19)17-4-2-16(8-18)3-5-17/h6-8H,2-5H2,1H3.
What are the key properties of 4-(2,5-dichloro-4-methoxybenzoyl)piperazine-1-carbaldehyde?
4-(2,5-dichloro-4-methoxybenzoyl)piperazine-1-carbaldehyde has a molecular weight of 317.17 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichloro-4-methoxybenzoyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 110763082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).