N-(2-bromohexan-2-yl)-1-nitroethanimine

C8H15BrN2O2 — CID 173486802

IUPACN-(2-bromohexan-2-yl)-1-nitroethanimine
SMILESCCCCC(C)(Br)N=C(C)[N+](=O)[O-]
InChIInChI=1S/C8H15BrN2O2/c1-4-5-6-8(3,9)10-7(2)11(12)13/h4-6H2,1-3H3
InChIKeyOQMNWYZVKPMYIG-UHFFFAOYSA-N
MW251.12 g/mol
LogP2.98
Rot. Bonds4

About N-(2-bromohexan-2-yl)-1-nitroethanimine

N-(2-bromohexan-2-yl)-1-nitroethanimine (PubChem CID 173486802) has the molecular formula C8H15BrN2O2 and a molecular weight of 251.12 g/mol. Its IUPAC name is N-(2-bromohexan-2-yl)-1-nitroethanimine.

Molecular Properties

Compound NameN-(2-bromohexan-2-yl)-1-nitroethanimine
PubChem CID173486802
Molecular FormulaC8H15BrN2O2
Molecular Weight251.12 g/mol
Exact Mass250.03
IUPAC NameN-(2-bromohexan-2-yl)-1-nitroethanimine
SMILESCCCCC(C)(Br)N=C(C)[N+](=O)[O-]
InChIInChI=1S/C8H15BrN2O2/c1-4-5-6-8(3,9)10-7(2)11(12)13/h4-6H2,1-3H3
InChIKeyOQMNWYZVKPMYIG-UHFFFAOYSA-N
XLogP2.98
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-bromo-2-nitropropane;propane-1,3-diol
CID 19877811
2-butyl-2-nitroheptan-1-ol
CID 87201188
2-acetyl-2-nitrohexanoic acid
CID 130366242
aluminum;butan-1-ol;trinitrate
CID 174555248
2-nitro-2-pentylheptan-1-ol
CID 87201094
3-bromo-3-ethylheptane
CID 13112056
2-hexyl-2-nitrononan-1-ol
CID 87201075
2-nitro-2-propyloctan-1-ol
CID 87201120
2-methyl-2-nitropentadecan-1-ol
CID 87201114
5-bromo-5-butylnonane
CID 23146783
tetrakis(butan-1-ol);oxozirconium
CID 173370140
bis[(2-methyl-1-nitrohexan-2-yl)oxy]-oxoazanium
CID 88847168

Frequently Asked Questions

What is the IUPAC name of N-(2-bromohexan-2-yl)-1-nitroethanimine?
The IUPAC name of N-(2-bromohexan-2-yl)-1-nitroethanimine (CID 173486802) is N-(2-bromohexan-2-yl)-1-nitroethanimine.
What is the SMILES notation for N-(2-bromohexan-2-yl)-1-nitroethanimine?
The canonical SMILES for N-(2-bromohexan-2-yl)-1-nitroethanimine is CCCCC(C)(Br)N=C(C)[N+](=O)[O-].
What is the InChIKey of N-(2-bromohexan-2-yl)-1-nitroethanimine?
The InChIKey is OQMNWYZVKPMYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrN2O2/c1-4-5-6-8(3,9)10-7(2)11(12)13/h4-6H2,1-3H3.
What are the key properties of N-(2-bromohexan-2-yl)-1-nitroethanimine?
N-(2-bromohexan-2-yl)-1-nitroethanimine has a molecular weight of 251.12 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromohexan-2-yl)-1-nitroethanimine is sourced from PubChem (CID 173486802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).