2-ethyl-2-(4-nitrophenyl)butanenitrile

C12H14N2O2 — CID 67546505

IUPAC2-ethyl-2-(4-nitrophenyl)butanenitrile
SMILESCCC(C#N)(CC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O2/c1-3-12(4-2,9-13)10-5-7-11(8-6-10)14(15)16/h5-8H,3-4H2,1-2H3
InChIKeyDGWATNWJVLWQKU-UHFFFAOYSA-N
MW218.26 g/mol
LogP3.18
Rot. Bonds4

About 2-ethyl-2-(4-nitrophenyl)butanenitrile

2-ethyl-2-(4-nitrophenyl)butanenitrile (PubChem CID 67546505) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-ethyl-2-(4-nitrophenyl)butanenitrile.

Molecular Properties

Compound Name2-ethyl-2-(4-nitrophenyl)butanenitrile
PubChem CID67546505
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-ethyl-2-(4-nitrophenyl)butanenitrile
SMILESCCC(C#N)(CC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O2/c1-3-12(4-2,9-13)10-5-7-11(8-6-10)14(15)16/h5-8H,3-4H2,1-2H3
InChIKeyDGWATNWJVLWQKU-UHFFFAOYSA-N
XLogP3.18
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene
CID 14740493
2-methyl-2-(4-nitrophenyl)pent-4-enenitrile
CID 117049299
(2R)-2-methyl-2-(4-nitroanilino)butanenitrile
CID 125486832
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
1-nitro-4-(triethoxymethyl)benzene
CID 12720176
[2-(carbamoyloxymethyl)-2-(4-nitrophenyl)butyl] carbamate
CID 125479618
2-methyl-2-(4-nitrophenyl)butanoyl chloride
CID 117047860
1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene
CID 57114959
methyl 4-(3-cyanopentan-3-yl)benzoate
CID 67150320
sodium;acetonitrile;1,4-dinitrobenzene;hydride
CID 175263716
hydroxy-[3-(4-nitrophenyl)pentan-3-yloxy]-oxophosphanium
CID 67239351
1-(2-methylbut-3-en-2-yl)-4-nitrobenzene
CID 167337494

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(4-nitrophenyl)butanenitrile?
The IUPAC name of 2-ethyl-2-(4-nitrophenyl)butanenitrile (CID 67546505) is 2-ethyl-2-(4-nitrophenyl)butanenitrile.
What is the SMILES notation for 2-ethyl-2-(4-nitrophenyl)butanenitrile?
The canonical SMILES for 2-ethyl-2-(4-nitrophenyl)butanenitrile is CCC(C#N)(CC)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-ethyl-2-(4-nitrophenyl)butanenitrile?
The InChIKey is DGWATNWJVLWQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-3-12(4-2,9-13)10-5-7-11(8-6-10)14(15)16/h5-8H,3-4H2,1-2H3.
What are the key properties of 2-ethyl-2-(4-nitrophenyl)butanenitrile?
2-ethyl-2-(4-nitrophenyl)butanenitrile has a molecular weight of 218.26 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(4-nitrophenyl)butanenitrile is sourced from PubChem (CID 67546505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).