1-but-3-ynoxy-2-methyl-3-nitrobenzene

C11H11NO3 — CID 63655623

IUPAC1-but-3-ynoxy-2-methyl-3-nitrobenzene
SMILESC#CCCOc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C11H11NO3/c1-3-4-8-15-11-7-5-6-10(9(11)2)12(13)14/h1,5-7H,4,8H2,2H3
InChIKeyYOVIRZUTKDTTEZ-UHFFFAOYSA-N
MW205.21 g/mol
LogP2.31
Rot. Bonds4

About 1-but-3-ynoxy-2-methyl-3-nitrobenzene

1-but-3-ynoxy-2-methyl-3-nitrobenzene (PubChem CID 63655623) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 1-but-3-ynoxy-2-methyl-3-nitrobenzene.

Molecular Properties

Compound Name1-but-3-ynoxy-2-methyl-3-nitrobenzene
PubChem CID63655623
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name1-but-3-ynoxy-2-methyl-3-nitrobenzene
SMILESC#CCCOc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C11H11NO3/c1-3-4-8-15-11-7-5-6-10(9(11)2)12(13)14/h1,5-7H,4,8H2,2H3
InChIKeyYOVIRZUTKDTTEZ-UHFFFAOYSA-N
XLogP2.31
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromopropoxy)-2-methyl-3-nitrobenzene
CID 43437961
N-methyl-2-(2-methyl-3-nitrophenoxy)ethanamine
CID 43437970
1-(bromomethoxy)-2-methyl-3-nitrobenzene
CID 67096067
2-methyl-1-(2-methylbut-3-yn-2-yloxy)-3-nitrobenzene
CID 13222890
N-[2-(2-methyl-3-nitrophenoxy)ethyl]propan-2-amine
CID 43437967
2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile
CID 65257329
3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 43381859
(2R)-1-(2-methyl-3-nitrophenoxy)propan-2-ol
CID 106933007
1-bromo-2-but-3-ynoxy-3-nitrobenzene
CID 81499971
2-but-3-ynoxy-1-fluoro-3-nitrobenzene
CID 104832240
2-(2-methyl-3-nitrophenoxy)acetamide
CID 47214184
4-[2-(2-methyl-3-nitrophenoxy)ethyl]piperidine
CID 105061214

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynoxy-2-methyl-3-nitrobenzene?
The IUPAC name of 1-but-3-ynoxy-2-methyl-3-nitrobenzene (CID 63655623) is 1-but-3-ynoxy-2-methyl-3-nitrobenzene.
What is the SMILES notation for 1-but-3-ynoxy-2-methyl-3-nitrobenzene?
The canonical SMILES for 1-but-3-ynoxy-2-methyl-3-nitrobenzene is C#CCCOc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 1-but-3-ynoxy-2-methyl-3-nitrobenzene?
The InChIKey is YOVIRZUTKDTTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-3-4-8-15-11-7-5-6-10(9(11)2)12(13)14/h1,5-7H,4,8H2,2H3.
What are the key properties of 1-but-3-ynoxy-2-methyl-3-nitrobenzene?
1-but-3-ynoxy-2-methyl-3-nitrobenzene has a molecular weight of 205.21 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynoxy-2-methyl-3-nitrobenzene is sourced from PubChem (CID 63655623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).