tert-butyl N-(5-bromo-6-nitro-2-pyridinyl)carbamate

C10H12BrN3O4 — CID 56924569

IUPACtert-butyl N-(5-bromo-6-nitro-2-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C10H12BrN3O4/c1-10(2,3)18-9(15)13-7-5-4-6(11)8(12-7)14(16)17/h4-5H,1-3H3,(H,12,13,15)
InChIKeyPSMKEFBZOUIMJQ-UHFFFAOYSA-N
MW318.13 g/mol
LogP3.10
Rot. Bonds2

About tert-butyl N-(5-bromo-6-nitro-2-pyridinyl)carbamate

tert-butyl N-(5-bromo-6-nitro-2-pyridinyl)carbamate (PubChem CID 56924569) has the molecular formula C10H12BrN3O4 and a molecular weight of 318.13 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-6-nitro-2-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-6-nitro-2-pyridinyl)carbamate
PubChem CID56924569
Molecular FormulaC10H12BrN3O4
Molecular Weight318.13 g/mol
Exact Mass317.00
IUPAC Nametert-butyl N-(5-bromo-6-nitro-2-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C10H12BrN3O4/c1-10(2,3)18-9(15)13-7-5-4-6(11)8(12-7)14(16)17/h4-5H,1-3H3,(H,12,13,15)
InChIKeyPSMKEFBZOUIMJQ-UHFFFAOYSA-N
XLogP3.10
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(5-bromo-6-methoxy-2-pyridinyl)carbamate
CID 156516754
2-[3-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetic acid
CID 68842909
3-bromo-6-methyl-2-nitropyridine;tert-butyl carbamate
CID 174639541
tert-butyl N-[4-(4-bromo-3-nitropyrazol-1-yl)phenyl]carbamate
CID 176912746
tert-butyl N-(5-nitro-1-propan-2-ylpyrazol-3-yl)carbamate
CID 163333229
tert-butyl N-[6-methyl-5-(methylamino)-2-pyridinyl]carbamate
CID 19358376
tert-butyl N-(6-fluoro-5-iodo-2-pyridinyl)carbamate
CID 140956975
tert-butyl N-(6-amino-5-fluoro-2-pyridinyl)carbamate
CID 135132369
tert-butyl N-(5-cyano-6-ethyl-2-pyridinyl)carbamate
CID 18926411
tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
CID 121312564
tert-butyl N-(6-chloropyridazin-3-yl)carbamate
CID 57415766
tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate
CID 155389995

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-6-nitro-2-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-(5-bromo-6-nitro-2-pyridinyl)carbamate (CID 56924569) is tert-butyl N-(5-bromo-6-nitro-2-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-6-nitro-2-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-(5-bromo-6-nitro-2-pyridinyl)carbamate is CC(C)(C)OC(=O)Nc1ccc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of tert-butyl N-(5-bromo-6-nitro-2-pyridinyl)carbamate?
The InChIKey is PSMKEFBZOUIMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O4/c1-10(2,3)18-9(15)13-7-5-4-6(11)8(12-7)14(16)17/h4-5H,1-3H3,(H,12,13,15).
What are the key properties of tert-butyl N-(5-bromo-6-nitro-2-pyridinyl)carbamate?
tert-butyl N-(5-bromo-6-nitro-2-pyridinyl)carbamate has a molecular weight of 318.13 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-6-nitro-2-pyridinyl)carbamate is sourced from PubChem (CID 56924569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).