2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile

C13H16N2O3 — CID 65257079

IUPAC2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile
SMILESCc1ccc(OCCC(C)(C)C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O3/c1-10-4-5-12(11(8-10)15(16)17)18-7-6-13(2,3)9-14/h4-5,8H,6-7H2,1-3H3
InChIKeyBPJWCDJBTRRAHA-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.22
Rot. Bonds5

About 2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile

2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile (PubChem CID 65257079) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile
PubChem CID65257079
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile
SMILESCc1ccc(OCCC(C)(C)C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O3/c1-10-4-5-12(11(8-10)15(16)17)18-7-6-13(2,3)9-14/h4-5,8H,6-7H2,1-3H3
InChIKeyBPJWCDJBTRRAHA-UHFFFAOYSA-N
XLogP3.22
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.22
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-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256820
2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile
CID 65256818
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710394
2-ethyl-2-(methylamino)-5-(4-methyl-2-nitrophenoxy)pentanenitrile
CID 106804713
5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65256243
6-[4-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylhexanenitrile
CID 106713045
4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65252971
4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256974
4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile
CID 65249994
2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride
CID 82909865
4-[2-(chloromethyl)-4-methylphenoxy]-2,2-dimethylbutanenitrile
CID 65253357
N-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine
CID 2296570

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile (CID 65257079) is 2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile is Cc1ccc(OCCC(C)(C)C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile?
The InChIKey is BPJWCDJBTRRAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-10-4-5-12(11(8-10)15(16)17)18-7-6-13(2,3)9-14/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile?
2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile has a molecular weight of 248.28 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile is sourced from PubChem (CID 65257079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).