4-(5-bromo-3-nitro-2-pyridinyl)-2-methyl-1,4-oxazepane

C11H14BrN3O3 — CID 55140574

IUPAC4-(5-bromo-3-nitro-2-pyridinyl)-2-methyl-1,4-oxazepane
SMILESCC1CN(c2ncc(Br)cc2[N+](=O)[O-])CCCO1
InChIInChI=1S/C11H14BrN3O3/c1-8-7-14(3-2-4-18-8)11-10(15(16)17)5-9(12)6-13-11/h5-6,8H,2-4,7H2,1H3
InChIKeyJGXANIPVAATMRE-UHFFFAOYSA-N
MW316.16 g/mol
LogP2.37
Rot. Bonds2

About 4-(5-bromo-3-nitro-2-pyridinyl)-2-methyl-1,4-oxazepane

4-(5-bromo-3-nitro-2-pyridinyl)-2-methyl-1,4-oxazepane (PubChem CID 55140574) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is 4-(5-bromo-3-nitro-2-pyridinyl)-2-methyl-1,4-oxazepane.

Molecular Properties

Compound Name4-(5-bromo-3-nitro-2-pyridinyl)-2-methyl-1,4-oxazepane
PubChem CID55140574
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Name4-(5-bromo-3-nitro-2-pyridinyl)-2-methyl-1,4-oxazepane
SMILESCC1CN(c2ncc(Br)cc2[N+](=O)[O-])CCCO1
InChIInChI=1S/C11H14BrN3O3/c1-8-7-14(3-2-4-18-8)11-10(15(16)17)5-9(12)6-13-11/h5-6,8H,2-4,7H2,1H3
InChIKeyJGXANIPVAATMRE-UHFFFAOYSA-N
XLogP2.37
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 52.37
H-Bond Donors ≤ 50
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 4-(5-bromo-3-nitro-2-pyridinyl)-2-methyl-1,4-oxazepane?
The IUPAC name of 4-(5-bromo-3-nitro-2-pyridinyl)-2-methyl-1,4-oxazepane (CID 55140574) is 4-(5-bromo-3-nitro-2-pyridinyl)-2-methyl-1,4-oxazepane.
What is the SMILES notation for 4-(5-bromo-3-nitro-2-pyridinyl)-2-methyl-1,4-oxazepane?
The canonical SMILES for 4-(5-bromo-3-nitro-2-pyridinyl)-2-methyl-1,4-oxazepane is CC1CN(c2ncc(Br)cc2[N+](=O)[O-])CCCO1.
What is the InChIKey of 4-(5-bromo-3-nitro-2-pyridinyl)-2-methyl-1,4-oxazepane?
The InChIKey is JGXANIPVAATMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c1-8-7-14(3-2-4-18-8)11-10(15(16)17)5-9(12)6-13-11/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 4-(5-bromo-3-nitro-2-pyridinyl)-2-methyl-1,4-oxazepane?
4-(5-bromo-3-nitro-2-pyridinyl)-2-methyl-1,4-oxazepane has a molecular weight of 316.16 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-nitro-2-pyridinyl)-2-methyl-1,4-oxazepane is sourced from PubChem (CID 55140574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).