4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile

C13H16N2O4 — CID 47458913

IUPAC4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile
SMILESCC(C)(C)OCCOc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-13(2,3)19-7-6-18-12-5-4-10(9-14)8-11(12)15(16)17/h4-5,8H,6-7H2,1-3H3
InChIKeyYTRKQAOUDLTQNA-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.66
Rot. Bonds5

About 4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile

4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile (PubChem CID 47458913) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile
PubChem CID47458913
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile
SMILESCC(C)(C)OCCOc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-13(2,3)19-7-6-18-12-5-4-10(9-14)8-11(12)15(16)17/h4-5,8H,6-7H2,1-3H3
InChIKeyYTRKQAOUDLTQNA-UHFFFAOYSA-N
XLogP2.66
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene
CID 112695032
3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile
CID 112688054
4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile
CID 63904982
4-(2-morpholin-4-ylethoxy)-3-nitrobenzonitrile
CID 59313895
4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile
CID 115969402
4-(3-chloro-2-hydroxypropoxy)-3-nitrobenzonitrile
CID 112560732
3-[(4-cyano-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 62919934
4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile
CID 18207680
[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-nitrophenyl]methanamine
CID 112588168
4-[2-(2,4-dimethylphenoxy)ethylamino]-3-nitrobenzonitrile
CID 34043609
4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256820
4-[(2-amino-3-pyridinyl)methoxy]-3-nitrobenzonitrile
CID 62468365

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile?
The IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile (CID 47458913) is 4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile?
The canonical SMILES for 4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile is CC(C)(C)OCCOc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile?
The InChIKey is YTRKQAOUDLTQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-13(2,3)19-7-6-18-12-5-4-10(9-14)8-11(12)15(16)17/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile?
4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile has a molecular weight of 264.28 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile is sourced from PubChem (CID 47458913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).