1-(3-ethynylphenoxy)-2-nitrobenzene

C14H9NO3 — CID 166925142

IUPAC1-(3-ethynylphenoxy)-2-nitrobenzene
SMILESC#Cc1cccc(Oc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H9NO3/c1-2-11-6-5-7-12(10-11)18-14-9-4-3-8-13(14)15(16)17/h1,3-10H
InChIKeyGVBUHDAPERIYKA-UHFFFAOYSA-N
MW239.23 g/mol
LogP3.37
Rot. Bonds3

About 1-(3-ethynylphenoxy)-2-nitrobenzene

1-(3-ethynylphenoxy)-2-nitrobenzene (PubChem CID 166925142) has the molecular formula C14H9NO3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 1-(3-ethynylphenoxy)-2-nitrobenzene.

Molecular Properties

Compound Name1-(3-ethynylphenoxy)-2-nitrobenzene
PubChem CID166925142
Molecular FormulaC14H9NO3
Molecular Weight239.23 g/mol
Exact Mass239.06
IUPAC Name1-(3-ethynylphenoxy)-2-nitrobenzene
SMILESC#Cc1cccc(Oc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H9NO3/c1-2-11-6-5-7-12(10-11)18-14-9-4-3-8-13(14)15(16)17/h1,3-10H
InChIKeyGVBUHDAPERIYKA-UHFFFAOYSA-N
XLogP3.37
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 53.37
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-nitrophenoxy)benzonitrile
CID 9194888
3-(2-nitrophenoxy)aniline
CID 12638058
1,2-dimethoxy-4-(2-nitrophenoxy)benzene
CID 11369382
3-[2-(2-nitrophenoxy)ethoxy]benzonitrile
CID 51891677
3-(5-chloro-2-nitrophenoxy)benzonitrile
CID 102818094
2-chloro-4-(2-nitrophenoxy)benzonitrile
CID 62947163
1-(4-methylphenoxy)-2-nitrobenzene
CID 3377310
N-[[3-(2-nitrophenoxy)phenyl]methyl]propan-2-amine
CID 63942526
3-(3-cyanophenoxy)-4-nitrobenzoic acid
CID 82776901
CID 174580034
CID 174580034
1,1,4,4-tetramethyl-6-(2-nitrophenoxy)-2,3-dihydronaphthalene
CID 10616047
1-nitro-2-(2-nitrophenyl)peroxybenzene
CID 151853711

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynylphenoxy)-2-nitrobenzene?
The IUPAC name of 1-(3-ethynylphenoxy)-2-nitrobenzene (CID 166925142) is 1-(3-ethynylphenoxy)-2-nitrobenzene.
What is the SMILES notation for 1-(3-ethynylphenoxy)-2-nitrobenzene?
The canonical SMILES for 1-(3-ethynylphenoxy)-2-nitrobenzene is C#Cc1cccc(Oc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 1-(3-ethynylphenoxy)-2-nitrobenzene?
The InChIKey is GVBUHDAPERIYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO3/c1-2-11-6-5-7-12(10-11)18-14-9-4-3-8-13(14)15(16)17/h1,3-10H.
What are the key properties of 1-(3-ethynylphenoxy)-2-nitrobenzene?
1-(3-ethynylphenoxy)-2-nitrobenzene has a molecular weight of 239.23 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylphenoxy)-2-nitrobenzene is sourced from PubChem (CID 166925142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).