4-(3-bromo-5-nitrophenoxy)-2-(propylamino)butanenitrile

C13H16BrN3O3 — CID 103589356

IUPAC4-(3-bromo-5-nitrophenoxy)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCOc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16BrN3O3/c1-2-4-16-11(9-15)3-5-20-13-7-10(14)6-12(8-13)17(18)19/h6-8,11,16H,2-5H2,1H3
InChIKeyGJGXBYOGVVORNK-UHFFFAOYSA-N
MW342.19 g/mol
LogP3.02
Rot. Bonds8

About 4-(3-bromo-5-nitrophenoxy)-2-(propylamino)butanenitrile

4-(3-bromo-5-nitrophenoxy)-2-(propylamino)butanenitrile (PubChem CID 103589356) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is 4-(3-bromo-5-nitrophenoxy)-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-(3-bromo-5-nitrophenoxy)-2-(propylamino)butanenitrile
PubChem CID103589356
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name4-(3-bromo-5-nitrophenoxy)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCOc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16BrN3O3/c1-2-4-16-11(9-15)3-5-20-13-7-10(14)6-12(8-13)17(18)19/h6-8,11,16H,2-5H2,1H3
InChIKeyGJGXBYOGVVORNK-UHFFFAOYSA-N
XLogP3.02
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 53.02
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

4-(3-bromo-5-nitrophenoxy)-2-(methylamino)butanenitrile
CID 103589328
4-(4-bromo-2-methyl-6-nitrophenoxy)-2-(propylamino)butanenitrile
CID 79844716
4-(2-methoxy-5-nitrophenoxy)-2-(propylamino)butanenitrile
CID 63030008
2-(3-bromo-5-nitrophenoxy)-N-methylethanamine
CID 103588685
methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate
CID 103589399
4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile
CID 63028650
4-(3-bromo-5-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 103588643
methyl 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445
4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 103589349
1-bromo-3-(3-bromopropoxy)-5-nitrobenzene
CID 103588530
4-(3-methoxyphenoxy)-2-(propylamino)butanenitrile
CID 55144295
9-(3-bromo-5-nitrophenoxy)nonane-1-thiol
CID 103589603

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-nitrophenoxy)-2-(propylamino)butanenitrile?
The IUPAC name of 4-(3-bromo-5-nitrophenoxy)-2-(propylamino)butanenitrile (CID 103589356) is 4-(3-bromo-5-nitrophenoxy)-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-(3-bromo-5-nitrophenoxy)-2-(propylamino)butanenitrile?
The canonical SMILES for 4-(3-bromo-5-nitrophenoxy)-2-(propylamino)butanenitrile is CCCNC(C#N)CCOc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-bromo-5-nitrophenoxy)-2-(propylamino)butanenitrile?
The InChIKey is GJGXBYOGVVORNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-2-4-16-11(9-15)3-5-20-13-7-10(14)6-12(8-13)17(18)19/h6-8,11,16H,2-5H2,1H3.
What are the key properties of 4-(3-bromo-5-nitrophenoxy)-2-(propylamino)butanenitrile?
4-(3-bromo-5-nitrophenoxy)-2-(propylamino)butanenitrile has a molecular weight of 342.19 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-nitrophenoxy)-2-(propylamino)butanenitrile is sourced from PubChem (CID 103589356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).