5-(2-bromo-6-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile

C14H18BrN3O3 — CID 81496203

IUPAC5-(2-bromo-6-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile
SMILESCCNC(C)(C#N)CCCOc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18BrN3O3/c1-3-17-14(2,10-16)8-5-9-21-13-11(15)6-4-7-12(13)18(19)20/h4,6-7,17H,3,5,8-9H2,1-2H3
InChIKeyRSRYIMGOBBYODE-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.41
Rot. Bonds8

About 5-(2-bromo-6-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile

5-(2-bromo-6-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile (PubChem CID 81496203) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is 5-(2-bromo-6-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile.

Molecular Properties

Compound Name5-(2-bromo-6-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile
PubChem CID81496203
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Name5-(2-bromo-6-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile
SMILESCCNC(C)(C#N)CCCOc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18BrN3O3/c1-3-17-14(2,10-16)8-5-9-21-13-11(15)6-4-7-12(13)18(19)20/h4,6-7,17H,3,5,8-9H2,1-2H3
InChIKeyRSRYIMGOBBYODE-UHFFFAOYSA-N
XLogP3.41
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.41
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-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
CID 62100027
3-(2-bromo-6-nitrophenoxy)propanenitrile
CID 81499740
4-(2-chloro-6-nitrophenoxy)-2-methyl-2-(propylamino)butanenitrile
CID 107718329
6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid
CID 106714386
6-(2,6-difluorophenoxy)-2-(ethylamino)-2-methylhexanenitrile
CID 81268081
1-bromo-2-but-3-ynoxy-3-nitrobenzene
CID 81499971
1-bromo-2-(2-chloroethoxy)-3-nitrobenzene
CID 81499939
5-(2-bromo-6-nitrophenoxy)pentan-1-ol
CID 81499592
9-(2-bromo-6-nitrophenoxy)nonane-1-thiol
CID 105344500
4-(5-chloro-2-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
CID 62304681
tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate
CID 116659250
4-(2-chloro-6-nitrophenoxy)-2-(ethylamino)-2-methylbutanamide
CID 107718607

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-6-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile?
The IUPAC name of 5-(2-bromo-6-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile (CID 81496203) is 5-(2-bromo-6-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile.
What is the SMILES notation for 5-(2-bromo-6-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile?
The canonical SMILES for 5-(2-bromo-6-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile is CCNC(C)(C#N)CCCOc1c(Br)cccc1[N+](=O)[O-].
What is the InChIKey of 5-(2-bromo-6-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile?
The InChIKey is RSRYIMGOBBYODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-3-17-14(2,10-16)8-5-9-21-13-11(15)6-4-7-12(13)18(19)20/h4,6-7,17H,3,5,8-9H2,1-2H3.
What are the key properties of 5-(2-bromo-6-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile?
5-(2-bromo-6-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile has a molecular weight of 356.22 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-6-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile is sourced from PubChem (CID 81496203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).