3-bromo-6-methyl-2-nitropyridine;tert-butyl carbamate

C11H16BrN3O4 — CID 174639541

IUPAC3-bromo-6-methyl-2-nitropyridine;tert-butyl carbamate
SMILESCC(C)(C)OC(N)=O.Cc1ccc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C6H5BrN2O2.C5H11NO2/c1-4-2-3-5(7)6(8-4)9(10)11;1-5(2,3)8-4(6)7/h2-3H,1H3;1-3H3,(H2,6,7)
InChIKeyFBOAXSATOSOHNB-UHFFFAOYSA-N
MW334.17 g/mol
LogP2.94
Rot. Bonds1

About 3-bromo-6-methyl-2-nitropyridine;tert-butyl carbamate

3-bromo-6-methyl-2-nitropyridine;tert-butyl carbamate (PubChem CID 174639541) has the molecular formula C11H16BrN3O4 and a molecular weight of 334.17 g/mol. Its IUPAC name is 3-bromo-6-methyl-2-nitropyridine;tert-butyl carbamate.

Molecular Properties

Compound Name3-bromo-6-methyl-2-nitropyridine;tert-butyl carbamate
PubChem CID174639541
Molecular FormulaC11H16BrN3O4
Molecular Weight334.17 g/mol
Exact Mass333.03
IUPAC Name3-bromo-6-methyl-2-nitropyridine;tert-butyl carbamate
SMILESCC(C)(C)OC(N)=O.Cc1ccc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C6H5BrN2O2.C5H11NO2/c1-4-2-3-5(7)6(8-4)9(10)11;1-5(2,3)8-4(6)7/h2-3H,1H3;1-3H3,(H2,6,7)
InChIKeyFBOAXSATOSOHNB-UHFFFAOYSA-N
XLogP2.94
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 52.94
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methyl-2-nitropyridine;tert-butyl carbamate?
The IUPAC name of 3-bromo-6-methyl-2-nitropyridine;tert-butyl carbamate (CID 174639541) is 3-bromo-6-methyl-2-nitropyridine;tert-butyl carbamate.
What is the SMILES notation for 3-bromo-6-methyl-2-nitropyridine;tert-butyl carbamate?
The canonical SMILES for 3-bromo-6-methyl-2-nitropyridine;tert-butyl carbamate is CC(C)(C)OC(N)=O.Cc1ccc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of 3-bromo-6-methyl-2-nitropyridine;tert-butyl carbamate?
The InChIKey is FBOAXSATOSOHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2O2.C5H11NO2/c1-4-2-3-5(7)6(8-4)9(10)11;1-5(2,3)8-4(6)7/h2-3H,1H3;1-3H3,(H2,6,7).
What are the key properties of 3-bromo-6-methyl-2-nitropyridine;tert-butyl carbamate?
3-bromo-6-methyl-2-nitropyridine;tert-butyl carbamate has a molecular weight of 334.17 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methyl-2-nitropyridine;tert-butyl carbamate is sourced from PubChem (CID 174639541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).