4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile

C13H15Br2N3O3 — CID 62100027

IUPAC4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
SMILESCCNC(C)(C#N)CCOc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H15Br2N3O3/c1-3-17-13(2,8-16)4-5-21-12-10(14)6-9(18(19)20)7-11(12)15/h6-7,17H,3-5H2,1-2H3
InChIKeyKFQLOKQZZCJAMU-UHFFFAOYSA-N
MW421.09 g/mol
LogP3.78
Rot. Bonds7

About 4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile

4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile (PubChem CID 62100027) has the molecular formula C13H15Br2N3O3 and a molecular weight of 421.09 g/mol. Its IUPAC name is 4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile.

Molecular Properties

Compound Name4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
PubChem CID62100027
Molecular FormulaC13H15Br2N3O3
Molecular Weight421.09 g/mol
Exact Mass418.95
IUPAC Name4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
SMILESCCNC(C)(C#N)CCOc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H15Br2N3O3/c1-3-17-13(2,8-16)4-5-21-12-10(14)6-9(18(19)20)7-11(12)15/h6-7,17H,3-5H2,1-2H3
InChIKeyKFQLOKQZZCJAMU-UHFFFAOYSA-N
XLogP3.78
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.09
LogP ≤ 53.78
H-Bond Donors ≤ 51
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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Related Compounds

3-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanamide
CID 62100197
3-(2,6-dibromo-4-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanenitrile
CID 62099858
5-(2-bromo-6-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile
CID 81496203
4-(5-chloro-2-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
CID 62304681
2-amino-3-(2,6-dibromo-4-nitrophenoxy)-2-methylpropanenitrile
CID 62099516
3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine
CID 62098666
2-(ethylamino)-2-methyl-4-(2,3,5,6-tetrafluorophenoxy)butanenitrile
CID 103289965
2-amino-4-(2,6-dibromo-4-nitrophenoxy)-2-methylbutanoic acid
CID 62097654
4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 103589349
2-(2,6-dibromo-4-nitrophenoxy)acetonitrile
CID 53211610
4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile
CID 103012164
2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile
CID 62098810

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile?
The IUPAC name of 4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile (CID 62100027) is 4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile.
What is the SMILES notation for 4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile?
The canonical SMILES for 4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile is CCNC(C)(C#N)CCOc1c(Br)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of 4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile?
The InChIKey is KFQLOKQZZCJAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2N3O3/c1-3-17-13(2,8-16)4-5-21-12-10(14)6-9(18(19)20)7-11(12)15/h6-7,17H,3-5H2,1-2H3.
What are the key properties of 4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile?
4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile has a molecular weight of 421.09 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile is sourced from PubChem (CID 62100027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).