6-(4-bromo-2-nitrophenoxy)-2,2-dimethylhexanimidamide

C14H20BrN3O3 — CID 106712456

IUPAC6-(4-bromo-2-nitrophenoxy)-2,2-dimethylhexanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCCCOc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20BrN3O3/c1-14(2,13(16)17)7-3-4-8-21-12-6-5-10(15)9-11(12)18(19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H3,16,17)
InChIKeyCDFKQLJDEALKJZ-UHFFFAOYSA-N
MW358.24 g/mol
LogP3.87
Rot. Bonds8

About 6-(4-bromo-2-nitrophenoxy)-2,2-dimethylhexanimidamide

6-(4-bromo-2-nitrophenoxy)-2,2-dimethylhexanimidamide (PubChem CID 106712456) has the molecular formula C14H20BrN3O3 and a molecular weight of 358.24 g/mol. Its IUPAC name is 6-(4-bromo-2-nitrophenoxy)-2,2-dimethylhexanimidamide.

Molecular Properties

Compound Name6-(4-bromo-2-nitrophenoxy)-2,2-dimethylhexanimidamide
PubChem CID106712456
Molecular FormulaC14H20BrN3O3
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC Name6-(4-bromo-2-nitrophenoxy)-2,2-dimethylhexanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCCCOc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20BrN3O3/c1-14(2,13(16)17)7-3-4-8-21-12-6-5-10(15)9-11(12)18(19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H3,16,17)
InChIKeyCDFKQLJDEALKJZ-UHFFFAOYSA-N
XLogP3.87
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

6-(4-bromo-2-chlorophenoxy)-2,2-dimethylhexanimidamide
CID 106712361
2,2-dimethyl-5-(5-methyl-2-nitrophenoxy)pentanimidamide
CID 65258216
6-(2-fluoro-6-nitrophenoxy)-2,2-dimethylhexanimidamide
CID 106712487
5-(2,5-difluoro-4-nitrophenoxy)-2,2-dimethylpentanimidamide
CID 65258662
4-bromo-2-nitro-1-propoxybenzene
CID 61373992
2,2-dimethyl-6-(3-nitrophenoxy)hexanimidamide
CID 106712403
4-(5-fluoro-2-nitrophenoxy)-2,2-dimethylbutanimidamide
CID 65251842
4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene
CID 112695032
1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine
CID 64538603
4-(4-bromo-2-nitrophenoxy)butanehydrazide
CID 65430385
3-(4-bromo-2-nitrophenoxy)-2-methyl-2-(methylamino)propanamide
CID 65429457
3-(4-bromo-2-nitrophenoxy)-2,2-dimethylpropanoic acid
CID 79622372

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-nitrophenoxy)-2,2-dimethylhexanimidamide?
The IUPAC name of 6-(4-bromo-2-nitrophenoxy)-2,2-dimethylhexanimidamide (CID 106712456) is 6-(4-bromo-2-nitrophenoxy)-2,2-dimethylhexanimidamide.
What is the SMILES notation for 6-(4-bromo-2-nitrophenoxy)-2,2-dimethylhexanimidamide?
The canonical SMILES for 6-(4-bromo-2-nitrophenoxy)-2,2-dimethylhexanimidamide is [H]/N=C(\N)C(C)(C)CCCCOc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 6-(4-bromo-2-nitrophenoxy)-2,2-dimethylhexanimidamide?
The InChIKey is CDFKQLJDEALKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3/c1-14(2,13(16)17)7-3-4-8-21-12-6-5-10(15)9-11(12)18(19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H3,16,17).
What are the key properties of 6-(4-bromo-2-nitrophenoxy)-2,2-dimethylhexanimidamide?
6-(4-bromo-2-nitrophenoxy)-2,2-dimethylhexanimidamide has a molecular weight of 358.24 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-nitrophenoxy)-2,2-dimethylhexanimidamide is sourced from PubChem (CID 106712456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).