tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate

C10H12BrN3O4 — CID 155389995

IUPACtert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Br)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrN3O4/c1-10(2,3)18-9(15)13-6-4-8(11)12-5-7(6)14(16)17/h4-5H,1-3H3,(H,12,13,15)
InChIKeyKFWUFGWIJMGEBH-UHFFFAOYSA-N
MW318.13 g/mol
LogP3.10
Rot. Bonds2

About tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate

tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate (PubChem CID 155389995) has the molecular formula C10H12BrN3O4 and a molecular weight of 318.13 g/mol. Its IUPAC name is tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate
PubChem CID155389995
Molecular FormulaC10H12BrN3O4
Molecular Weight318.13 g/mol
Exact Mass317.00
IUPAC Nametert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Br)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrN3O4/c1-10(2,3)18-9(15)13-6-4-8(11)12-5-7(6)14(16)17/h4-5H,1-3H3,(H,12,13,15)
InChIKeyKFWUFGWIJMGEBH-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(2-bromo-5-hydroxy-4-pyridinyl)carbamate
CID 155702377
tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
CID 121312564
tert-butyl N-(5-bromo-2-methyl-3-nitrophenyl)carbamate
CID 153318180
tert-butyl N-(6-bromo-4-formyl-3-pyridinyl)carbamate
CID 130115138
tert-butyl N-[6-bromo-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 133056033
tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 156778145
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate
CID 69489069
2-bromo-5-nitro-N-(trideuteriomethyl)pyridin-4-amine
CID 178122513
tert-butyl N-[4-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]carbamate
CID 142529079
tert-butyl N-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 69486960
tert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 70002363

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate (CID 155389995) is tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate is CC(C)(C)OC(=O)Nc1cc(Br)ncc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate?
The InChIKey is KFWUFGWIJMGEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O4/c1-10(2,3)18-9(15)13-6-4-8(11)12-5-7(6)14(16)17/h4-5H,1-3H3,(H,12,13,15).
What are the key properties of tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate?
tert-butyl N-(2-bromo-5-nitro-4-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-(2-bromo-5-nitro-4-pyridinyl)carbamate is sourced from PubChem (CID 155389995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).