4-(3-bromo-5-nitrophenoxy)-2,2-dimethylbutanenitrile

C12H13BrN2O3 — CID 103588643

IUPAC4-(3-bromo-5-nitrophenoxy)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13BrN2O3/c1-12(2,8-14)3-4-18-11-6-9(13)5-10(7-11)15(16)17/h5-7H,3-4H2,1-2H3
InChIKeyJZICJBVBKOOVMR-UHFFFAOYSA-N
MW313.15 g/mol
LogP3.68
Rot. Bonds5

About 4-(3-bromo-5-nitrophenoxy)-2,2-dimethylbutanenitrile

4-(3-bromo-5-nitrophenoxy)-2,2-dimethylbutanenitrile (PubChem CID 103588643) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 4-(3-bromo-5-nitrophenoxy)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(3-bromo-5-nitrophenoxy)-2,2-dimethylbutanenitrile
PubChem CID103588643
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name4-(3-bromo-5-nitrophenoxy)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13BrN2O3/c1-12(2,8-14)3-4-18-11-6-9(13)5-10(7-11)15(16)17/h5-7H,3-4H2,1-2H3
InChIKeyJZICJBVBKOOVMR-UHFFFAOYSA-N
XLogP3.68
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-2-(propan-2-ylamino)butanenitrile
CID 103589349
4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid
CID 103589419
4-(3-bromo-5-nitrophenoxy)-2-(methylamino)butanenitrile
CID 103589328
1-bromo-3-(3-bromopropoxy)-5-nitrobenzene
CID 103588530
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277
2-(3-bromo-5-nitrophenoxy)-N-methylethanamine
CID 103588685
2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide
CID 103589421
2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile
CID 106710452
9-(3-bromo-5-nitrophenoxy)nonane-1-thiol
CID 103589603
1-bromo-3-(5-chloropentoxy)-5-nitrobenzene
CID 103588512
4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256974
4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65252971

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-nitrophenoxy)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(3-bromo-5-nitrophenoxy)-2,2-dimethylbutanenitrile (CID 103588643) is 4-(3-bromo-5-nitrophenoxy)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(3-bromo-5-nitrophenoxy)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(3-bromo-5-nitrophenoxy)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCOc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-bromo-5-nitrophenoxy)-2,2-dimethylbutanenitrile?
The InChIKey is JZICJBVBKOOVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-12(2,8-14)3-4-18-11-6-9(13)5-10(7-11)15(16)17/h5-7H,3-4H2,1-2H3.
What are the key properties of 4-(3-bromo-5-nitrophenoxy)-2,2-dimethylbutanenitrile?
4-(3-bromo-5-nitrophenoxy)-2,2-dimethylbutanenitrile has a molecular weight of 313.15 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-nitrophenoxy)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 103588643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).