2-[4-(6,12-dibromo-13-chloro-14-nitroso-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-oxoacetaldehyde

C21H16Br2ClN3O3 — CID 149470768

IUPAC2-[4-(6,12-dibromo-13-chloro-14-nitroso-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)N1CCC(=C2c3cc(N=O)c(Cl)c(Br)c3CCc3cc(Br)cnc32)CC1
InChIInChI=1S/C21H16Br2ClN3O3/c22-13-7-12-1-2-14-15(8-16(26-30)20(24)19(14)23)18(21(12)25-9-13)11-3-5-27(6-4-11)17(29)10-28/h7-10H,1-6H2
InChIKeyZBHVURGQFXGGFJ-UHFFFAOYSA-N
MW553.64 g/mol
LogP5.38
Rot. Bonds2

About 2-[4-(6,12-dibromo-13-chloro-14-nitroso-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-oxoacetaldehyde

2-[4-(6,12-dibromo-13-chloro-14-nitroso-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-oxoacetaldehyde (PubChem CID 149470768) has the molecular formula C21H16Br2ClN3O3 and a molecular weight of 553.64 g/mol. Its IUPAC name is 2-[4-(6,12-dibromo-13-chloro-14-nitroso-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[4-(6,12-dibromo-13-chloro-14-nitroso-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-oxoacetaldehyde
PubChem CID149470768
Molecular FormulaC21H16Br2ClN3O3
Molecular Weight553.64 g/mol
Exact Mass550.92
IUPAC Name2-[4-(6,12-dibromo-13-chloro-14-nitroso-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)N1CCC(=C2c3cc(N=O)c(Cl)c(Br)c3CCc3cc(Br)cnc32)CC1
InChIInChI=1S/C21H16Br2ClN3O3/c22-13-7-12-1-2-14-15(8-16(26-30)20(24)19(14)23)18(21(12)25-9-13)11-3-5-27(6-4-11)17(29)10-28/h7-10H,1-6H2
InChIKeyZBHVURGQFXGGFJ-UHFFFAOYSA-N
XLogP5.38
TPSA79.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,12-dibromo-13-chloro-14-nitroso-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[4-(6,12-dibromo-13-chloro-14-nitroso-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-oxoacetaldehyde (CID 149470768) is 2-[4-(6,12-dibromo-13-chloro-14-nitroso-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[4-(6,12-dibromo-13-chloro-14-nitroso-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[4-(6,12-dibromo-13-chloro-14-nitroso-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-oxoacetaldehyde is O=CC(=O)N1CCC(=C2c3cc(N=O)c(Cl)c(Br)c3CCc3cc(Br)cnc32)CC1.
What is the InChIKey of 2-[4-(6,12-dibromo-13-chloro-14-nitroso-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-oxoacetaldehyde?
The InChIKey is ZBHVURGQFXGGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Br2ClN3O3/c22-13-7-12-1-2-14-15(8-16(26-30)20(24)19(14)23)18(21(12)25-9-13)11-3-5-27(6-4-11)17(29)10-28/h7-10H,1-6H2.
What are the key properties of 2-[4-(6,12-dibromo-13-chloro-14-nitroso-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-oxoacetaldehyde?
2-[4-(6,12-dibromo-13-chloro-14-nitroso-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-oxoacetaldehyde has a molecular weight of 553.64 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,12-dibromo-13-chloro-14-nitroso-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 149470768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).