5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile

C12H14N2O3 — CID 113324293

IUPAC5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile
SMILESCCC(C)(C)Oc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H14N2O3/c1-4-12(2,3)17-10-5-6-11(14(15)16)9(7-10)8-13/h5-7H,4H2,1-3H3
InChIKeyAUWBULHFGYEADY-UHFFFAOYSA-N
MW234.25 g/mol
LogP3.03
Rot. Bonds4

About 5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile

5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile (PubChem CID 113324293) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile
PubChem CID113324293
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile
SMILESCCC(C)(C)Oc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H14N2O3/c1-4-12(2,3)17-10-5-6-11(14(15)16)9(7-10)8-13/h5-7H,4H2,1-3H3
InChIKeyAUWBULHFGYEADY-UHFFFAOYSA-N
XLogP3.03
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 53.03
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

2-nitro-5-(trifluoromethoxy)benzonitrile
CID 45073540
5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile
CID 57110748
5-heptoxy-2-nitrobenzonitrile
CID 115501456
2-chloro-4-(2-methylbutan-2-yloxy)benzonitrile
CID 62948673
2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile
CID 115501376
5-(2-butoxyethoxy)-2-nitrobenzonitrile
CID 115501458
5-(1-ethoxypropan-2-yloxy)-2-nitrobenzonitrile
CID 103488128
ethyl 2-[4-(3-cyano-4-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate
CID 69115302
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
5-(3-hydroxyphenoxy)-2-nitrobenzonitrile
CID 115500594
5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile
CID 103402382
5-[3-(methoxymethyl)phenoxy]-2-nitrobenzonitrile
CID 115501554

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile?
The IUPAC name of 5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile (CID 113324293) is 5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile?
The canonical SMILES for 5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile is CCC(C)(C)Oc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile?
The InChIKey is AUWBULHFGYEADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-4-12(2,3)17-10-5-6-11(14(15)16)9(7-10)8-13/h5-7H,4H2,1-3H3.
What are the key properties of 5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile?
5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile has a molecular weight of 234.25 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile is sourced from PubChem (CID 113324293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).