tert-butyl N-(6-bromo-4-formyl-3-pyridinyl)carbamate

C11H13BrN2O3 — CID 130115138

IUPACtert-butyl N-(6-bromo-4-formyl-3-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc(Br)cc1C=O
InChIInChI=1S/C11H13BrN2O3/c1-11(2,3)17-10(16)14-8-5-13-9(12)4-7(8)6-15/h4-6H,1-3H3,(H,14,16)
InChIKeyFRCNKJCDNCHPGW-UHFFFAOYSA-N
MW301.14 g/mol
LogP3.00
Rot. Bonds2

About tert-butyl N-(6-bromo-4-formyl-3-pyridinyl)carbamate

tert-butyl N-(6-bromo-4-formyl-3-pyridinyl)carbamate (PubChem CID 130115138) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is tert-butyl N-(6-bromo-4-formyl-3-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-bromo-4-formyl-3-pyridinyl)carbamate
PubChem CID130115138
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Nametert-butyl N-(6-bromo-4-formyl-3-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc(Br)cc1C=O
InChIInChI=1S/C11H13BrN2O3/c1-11(2,3)17-10(16)14-8-5-13-9(12)4-7(8)6-15/h4-6H,1-3H3,(H,14,16)
InChIKeyFRCNKJCDNCHPGW-UHFFFAOYSA-N
XLogP3.00
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 53.00
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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Related Compounds

tert-butyl N-(6-chloro-4-formyl-3-pyridinyl)carbamate
CID 58524401
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
tert-butyl N-(2-bromo-5-hydroxy-4-pyridinyl)carbamate
CID 155702377
tert-butyl N-[6-bromo-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 133056033
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate
CID 155389995
tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
CID 84805525
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-(4-fluoro-5-formyl-2-pyridinyl)carbamate
CID 142536295
tert-butyl N-(7-formyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 84811557
tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate
CID 84813438
tert-butyl N-(5-bromo-4,6-dimethyl-3-pyridinyl)carbamate;ethane
CID 142447480

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-bromo-4-formyl-3-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-(6-bromo-4-formyl-3-pyridinyl)carbamate (CID 130115138) is tert-butyl N-(6-bromo-4-formyl-3-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-(6-bromo-4-formyl-3-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-(6-bromo-4-formyl-3-pyridinyl)carbamate is CC(C)(C)OC(=O)Nc1cnc(Br)cc1C=O.
What is the InChIKey of tert-butyl N-(6-bromo-4-formyl-3-pyridinyl)carbamate?
The InChIKey is FRCNKJCDNCHPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-11(2,3)17-10(16)14-8-5-13-9(12)4-7(8)6-15/h4-6H,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-(6-bromo-4-formyl-3-pyridinyl)carbamate?
tert-butyl N-(6-bromo-4-formyl-3-pyridinyl)carbamate has a molecular weight of 301.14 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-bromo-4-formyl-3-pyridinyl)carbamate is sourced from PubChem (CID 130115138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).