tert-butyl N-(4,6-dichloro-5-formyl-2-pyridinyl)carbamate

C11H12Cl2N2O3 — CID 118395292

IUPACtert-butyl N-(4,6-dichloro-5-formyl-2-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)c(C=O)c(Cl)n1
InChIInChI=1S/C11H12Cl2N2O3/c1-11(2,3)18-10(17)15-8-4-7(12)6(5-16)9(13)14-8/h4-5H,1-3H3,(H,14,15,17)
InChIKeySOBWFBJBIOGZIZ-UHFFFAOYSA-N
MW291.13 g/mol
LogP3.55
Rot. Bonds2

About tert-butyl N-(4,6-dichloro-5-formyl-2-pyridinyl)carbamate

tert-butyl N-(4,6-dichloro-5-formyl-2-pyridinyl)carbamate (PubChem CID 118395292) has the molecular formula C11H12Cl2N2O3 and a molecular weight of 291.13 g/mol. Its IUPAC name is tert-butyl N-(4,6-dichloro-5-formyl-2-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4,6-dichloro-5-formyl-2-pyridinyl)carbamate
PubChem CID118395292
Molecular FormulaC11H12Cl2N2O3
Molecular Weight291.13 g/mol
Exact Mass290.02
IUPAC Nametert-butyl N-(4,6-dichloro-5-formyl-2-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)c(C=O)c(Cl)n1
InChIInChI=1S/C11H12Cl2N2O3/c1-11(2,3)18-10(17)15-8-4-7(12)6(5-16)9(13)14-8/h4-5H,1-3H3,(H,14,15,17)
InChIKeySOBWFBJBIOGZIZ-UHFFFAOYSA-N
XLogP3.55
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4,6-dichloro-5-formyl-2-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-(4,6-dichloro-5-formyl-2-pyridinyl)carbamate (CID 118395292) is tert-butyl N-(4,6-dichloro-5-formyl-2-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-(4,6-dichloro-5-formyl-2-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-(4,6-dichloro-5-formyl-2-pyridinyl)carbamate is CC(C)(C)OC(=O)Nc1cc(Cl)c(C=O)c(Cl)n1.
What is the InChIKey of tert-butyl N-(4,6-dichloro-5-formyl-2-pyridinyl)carbamate?
The InChIKey is SOBWFBJBIOGZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O3/c1-11(2,3)18-10(17)15-8-4-7(12)6(5-16)9(13)14-8/h4-5H,1-3H3,(H,14,15,17).
What are the key properties of tert-butyl N-(4,6-dichloro-5-formyl-2-pyridinyl)carbamate?
tert-butyl N-(4,6-dichloro-5-formyl-2-pyridinyl)carbamate has a molecular weight of 291.13 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4,6-dichloro-5-formyl-2-pyridinyl)carbamate is sourced from PubChem (CID 118395292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).