2-amino-5-(2-bromo-5-nitrophenoxy)-2-ethylpentanenitrile

C13H16BrN3O3 — CID 106804959

IUPAC2-amino-5-(2-bromo-5-nitrophenoxy)-2-ethylpentanenitrile
SMILESCCC(N)(C#N)CCCOc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H16BrN3O3/c1-2-13(16,9-15)6-3-7-20-12-8-10(17(18)19)4-5-11(12)14/h4-5,8H,2-3,6-7,16H2,1H3
InChIKeyHAZNAVUMIQEYFO-UHFFFAOYSA-N
MW342.19 g/mol
LogP3.15
Rot. Bonds7

About 2-amino-5-(2-bromo-5-nitrophenoxy)-2-ethylpentanenitrile

2-amino-5-(2-bromo-5-nitrophenoxy)-2-ethylpentanenitrile (PubChem CID 106804959) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-amino-5-(2-bromo-5-nitrophenoxy)-2-ethylpentanenitrile.

Molecular Properties

Compound Name2-amino-5-(2-bromo-5-nitrophenoxy)-2-ethylpentanenitrile
PubChem CID106804959
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name2-amino-5-(2-bromo-5-nitrophenoxy)-2-ethylpentanenitrile
SMILESCCC(N)(C#N)CCCOc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H16BrN3O3/c1-2-13(16,9-15)6-3-7-20-12-8-10(17(18)19)4-5-11(12)14/h4-5,8H,2-3,6-7,16H2,1H3
InChIKeyHAZNAVUMIQEYFO-UHFFFAOYSA-N
XLogP3.15
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-(2-bromo-5-nitrophenoxy)butane-1-sulfonamide
CID 103013076
5-(2-bromo-5-nitrophenoxy)pentan-1-ol
CID 102975174
2-(2-bromo-5-nitrophenoxy)-N,N-dimethylethanamine
CID 18980113
1-bromo-2-[2-(3-methoxypropoxy)ethoxy]-4-nitrobenzene
CID 103185215
1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene
CID 102975219
ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate
CID 103012528
4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylbutanoic acid
CID 103012700
1-(2-bromo-5-nitrophenoxy)-2-methylpropan-2-ol
CID 102977775
2-amino-2-ethyl-5-(2-methylphenoxy)pentanenitrile
CID 106804572
1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene
CID 86684782
1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene
CID 103013501
2-amino-2-ethyl-5-(2-fluoro-5-methylphenoxy)pentanenitrile
CID 106804842

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2-bromo-5-nitrophenoxy)-2-ethylpentanenitrile?
The IUPAC name of 2-amino-5-(2-bromo-5-nitrophenoxy)-2-ethylpentanenitrile (CID 106804959) is 2-amino-5-(2-bromo-5-nitrophenoxy)-2-ethylpentanenitrile.
What is the SMILES notation for 2-amino-5-(2-bromo-5-nitrophenoxy)-2-ethylpentanenitrile?
The canonical SMILES for 2-amino-5-(2-bromo-5-nitrophenoxy)-2-ethylpentanenitrile is CCC(N)(C#N)CCCOc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-amino-5-(2-bromo-5-nitrophenoxy)-2-ethylpentanenitrile?
The InChIKey is HAZNAVUMIQEYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-2-13(16,9-15)6-3-7-20-12-8-10(17(18)19)4-5-11(12)14/h4-5,8H,2-3,6-7,16H2,1H3.
What are the key properties of 2-amino-5-(2-bromo-5-nitrophenoxy)-2-ethylpentanenitrile?
2-amino-5-(2-bromo-5-nitrophenoxy)-2-ethylpentanenitrile has a molecular weight of 342.19 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2-bromo-5-nitrophenoxy)-2-ethylpentanenitrile is sourced from PubChem (CID 106804959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).