2-tert-butyl-1-ethoxy-3-isocyanobenzene

C13H17NO — CID 153497165

IUPAC2-tert-butyl-1-ethoxy-3-isocyanobenzene
SMILES[C-]#[N+]c1cccc(OCC)c1C(C)(C)C
InChIInChI=1S/C13H17NO/c1-6-15-11-9-7-8-10(14-5)12(11)13(2,3)4/h7-9H,6H2,1-4H3
InChIKeyDFAUJGKTTAXCTI-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.93
Rot. Bonds2

About 2-tert-butyl-1-ethoxy-3-isocyanobenzene

2-tert-butyl-1-ethoxy-3-isocyanobenzene (PubChem CID 153497165) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 2-tert-butyl-1-ethoxy-3-isocyanobenzene.

Molecular Properties

Compound Name2-tert-butyl-1-ethoxy-3-isocyanobenzene
PubChem CID153497165
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name2-tert-butyl-1-ethoxy-3-isocyanobenzene
SMILES[C-]#[N+]c1cccc(OCC)c1C(C)(C)C
InChIInChI=1S/C13H17NO/c1-6-15-11-9-7-8-10(14-5)12(11)13(2,3)4/h7-9H,6H2,1-4H3
InChIKeyDFAUJGKTTAXCTI-UHFFFAOYSA-N
XLogP3.93
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-ethoxy-1-isocyanobenzene
CID 123227170
2-bromo-1-(2,2-dimethylpropoxy)-3-ethoxybenzene
CID 170602979
O-(2-ethoxyphenyl)hydroxylamine
CID 70279336
1-isocyano-2-methoxybenzene
CID 583673
1-(3-bromo-2,2-dimethylpropoxy)-2-ethoxybenzene
CID 64995079
3-ethoxy-2-propoxyphenol
CID 174814735
3-(2-ethoxyphenoxy)-2,2-dimethylpropan-1-ol
CID 79019083
2-(2,3-diethoxyphenyl)propan-2-ol
CID 174362963
1-ethenyl-3-ethoxy-2-(2-methylpent-4-en-2-yl)benzene
CID 143972353
2-tert-butyl-3-[2-(2-ethoxyphenyl)ethyl]benzoic acid
CID 151630765
2-ethoxy-N-(2-fluoroethyl)aniline
CID 80699443
2-bromo-6-ethoxybenzenethiol
CID 91874370

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-ethoxy-3-isocyanobenzene?
The IUPAC name of 2-tert-butyl-1-ethoxy-3-isocyanobenzene (CID 153497165) is 2-tert-butyl-1-ethoxy-3-isocyanobenzene.
What is the SMILES notation for 2-tert-butyl-1-ethoxy-3-isocyanobenzene?
The canonical SMILES for 2-tert-butyl-1-ethoxy-3-isocyanobenzene is [C-]#[N+]c1cccc(OCC)c1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-ethoxy-3-isocyanobenzene?
The InChIKey is DFAUJGKTTAXCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-6-15-11-9-7-8-10(14-5)12(11)13(2,3)4/h7-9H,6H2,1-4H3.
What are the key properties of 2-tert-butyl-1-ethoxy-3-isocyanobenzene?
2-tert-butyl-1-ethoxy-3-isocyanobenzene has a molecular weight of 203.28 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-ethoxy-3-isocyanobenzene is sourced from PubChem (CID 153497165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).