2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile

C11H12FN3O3 — CID 114417788

IUPAC2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile
SMILESCc1cc(OCC(C)(N)C#N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12FN3O3/c1-7-3-10(18-6-11(2,14)5-13)8(12)4-9(7)15(16)17/h3-4H,6,14H2,1-2H3
InChIKeyOOZWBAOHKWVWRX-UHFFFAOYSA-N
MW253.23 g/mol
LogP1.66
Rot. Bonds4

About 2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile

2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile (PubChem CID 114417788) has the molecular formula C11H12FN3O3 and a molecular weight of 253.23 g/mol. Its IUPAC name is 2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile
PubChem CID114417788
Molecular FormulaC11H12FN3O3
Molecular Weight253.23 g/mol
Exact Mass253.09
IUPAC Name2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile
SMILESCc1cc(OCC(C)(N)C#N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12FN3O3/c1-7-3-10(18-6-11(2,14)5-13)8(12)4-9(7)15(16)17/h3-4H,6,14H2,1-2H3
InChIKeyOOZWBAOHKWVWRX-UHFFFAOYSA-N
XLogP1.66
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 51.66
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

2-amino-5-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpentanenitrile
CID 114417780
5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile
CID 114416696
3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 114418194
3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile
CID 103368453
2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid
CID 114416258
ethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate
CID 114416265
N-tert-butyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropan-1-amine
CID 114417430
3-[(4-fluoro-5-methyl-2-nitrophenoxy)methyl]pentan-3-amine
CID 103594366
1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene
CID 134628194
1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol
CID 114416438
1-fluoro-4-methyl-5-nitro-2-phenylmethoxybenzene
CID 22414647
2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol
CID 114418329

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile?
The IUPAC name of 2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile (CID 114417788) is 2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile.
What is the SMILES notation for 2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile?
The canonical SMILES for 2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile is Cc1cc(OCC(C)(N)C#N)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile?
The InChIKey is OOZWBAOHKWVWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O3/c1-7-3-10(18-6-11(2,14)5-13)8(12)4-9(7)15(16)17/h3-4H,6,14H2,1-2H3.
What are the key properties of 2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile?
2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile has a molecular weight of 253.23 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile is sourced from PubChem (CID 114417788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).