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

C11H12BrN3O3 — CID 103589328

IUPAC4-(3-bromo-5-nitrophenoxy)-2-(methylamino)butanenitrile
SMILESCNC(C#N)CCOc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12BrN3O3/c1-14-9(7-13)2-3-18-11-5-8(12)4-10(6-11)15(16)17/h4-6,9,14H,2-3H2,1H3
InChIKeyHZEHRSSLBQWDMJ-UHFFFAOYSA-N
MW314.14 g/mol
LogP2.24
Rot. Bonds6

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

4-(3-bromo-5-nitrophenoxy)-2-(methylamino)butanenitrile (PubChem CID 103589328) has the molecular formula C11H12BrN3O3 and a molecular weight of 314.14 g/mol. Its IUPAC name is 4-(3-bromo-5-nitrophenoxy)-2-(methylamino)butanenitrile.

Molecular Properties

Compound Name4-(3-bromo-5-nitrophenoxy)-2-(methylamino)butanenitrile
PubChem CID103589328
Molecular FormulaC11H12BrN3O3
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name4-(3-bromo-5-nitrophenoxy)-2-(methylamino)butanenitrile
SMILESCNC(C#N)CCOc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12BrN3O3/c1-14-9(7-13)2-3-18-11-5-8(12)4-10(6-11)15(16)17/h4-6,9,14H,2-3H2,1H3
InChIKeyHZEHRSSLBQWDMJ-UHFFFAOYSA-N
XLogP2.24
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 52.24
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-(propylamino)butanenitrile
CID 103589356
2-(3-bromo-5-nitrophenoxy)-N-methylethanamine
CID 103588685
4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 103589349
methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate
CID 103589399
4-(3-bromo-5-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 103588643
1-bromo-3-(3-bromopropoxy)-5-nitrobenzene
CID 103588530
methyl 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445
3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide
CID 103589432
9-(3-bromo-5-nitrophenoxy)nonane-1-thiol
CID 103589603
1-bromo-3-(5-chloropentoxy)-5-nitrobenzene
CID 103588512
2-(3-bromo-5-nitrophenoxy)ethanesulfonamide
CID 103589539
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-nitrophenoxy)-2-(methylamino)butanenitrile?
The IUPAC name of 4-(3-bromo-5-nitrophenoxy)-2-(methylamino)butanenitrile (CID 103589328) is 4-(3-bromo-5-nitrophenoxy)-2-(methylamino)butanenitrile.
What is the SMILES notation for 4-(3-bromo-5-nitrophenoxy)-2-(methylamino)butanenitrile?
The canonical SMILES for 4-(3-bromo-5-nitrophenoxy)-2-(methylamino)butanenitrile is CNC(C#N)CCOc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-bromo-5-nitrophenoxy)-2-(methylamino)butanenitrile?
The InChIKey is HZEHRSSLBQWDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3/c1-14-9(7-13)2-3-18-11-5-8(12)4-10(6-11)15(16)17/h4-6,9,14H,2-3H2,1H3.
What are the key properties of 4-(3-bromo-5-nitrophenoxy)-2-(methylamino)butanenitrile?
4-(3-bromo-5-nitrophenoxy)-2-(methylamino)butanenitrile has a molecular weight of 314.14 g/mol, XLogP of 2.24, 6 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-(methylamino)butanenitrile is sourced from PubChem (CID 103589328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).