3-ethynyl-5-nitrophenol

C8H5NO3 — CID 167740962

IUPAC3-ethynyl-5-nitrophenol
SMILESC#Cc1cc(O)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H5NO3/c1-2-6-3-7(9(11)12)5-8(10)4-6/h1,3-5,10H
InChIKeyKYXIUNMGATYUPM-UHFFFAOYSA-N
MW163.13 g/mol
LogP1.28
Rot. Bonds1

About 3-ethynyl-5-nitrophenol

3-ethynyl-5-nitrophenol (PubChem CID 167740962) has the molecular formula C8H5NO3 and a molecular weight of 163.13 g/mol. Its IUPAC name is 3-ethynyl-5-nitrophenol.

Molecular Properties

Compound Name3-ethynyl-5-nitrophenol
PubChem CID167740962
Molecular FormulaC8H5NO3
Molecular Weight163.13 g/mol
Exact Mass163.03
IUPAC Name3-ethynyl-5-nitrophenol
SMILESC#Cc1cc(O)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H5NO3/c1-2-6-3-7(9(11)12)5-8(10)4-6/h1,3-5,10H
InChIKeyKYXIUNMGATYUPM-UHFFFAOYSA-N
XLogP1.28
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.13
LogP ≤ 51.28
H-Bond Donors ≤ 51
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'}

Analyze 3-ethynyl-5-nitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tris(3,5-dinitrophenol);samarium
CID 10818480
3-(3-hydroxy-5-nitrophenyl)-5-nitrophenol
CID 139845481
3-ethynyl-5-nitrobenzenesulfonamide
CID 139535214
3-hydroxy-5-nitrobenzaldehyde
CID 10580244
3,5-dinitrobenzonitrile
CID 20062
tert-butyl N-[(3-ethynyl-5-nitrophenyl)methyl]carbamate
CID 138985725
3-(2-aminopropan-2-yl)-5-nitrophenol
CID 159389626
5-nitrobenzene-1,2,3-triol
CID 19910425
3-hydroxy-N,N-dimethyl-5-nitrobenzamide
CID 124705788
2,5-dinitrobenzene-1,3-diol
CID 89183388
4-nitrophenol
CID 88714583
cobalt;2,4,6-trinitrophenol
CID 88826081

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-5-nitrophenol?
The IUPAC name of 3-ethynyl-5-nitrophenol (CID 167740962) is 3-ethynyl-5-nitrophenol.
What is the SMILES notation for 3-ethynyl-5-nitrophenol?
The canonical SMILES for 3-ethynyl-5-nitrophenol is C#Cc1cc(O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-ethynyl-5-nitrophenol?
The InChIKey is KYXIUNMGATYUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3/c1-2-6-3-7(9(11)12)5-8(10)4-6/h1,3-5,10H.
What are the key properties of 3-ethynyl-5-nitrophenol?
3-ethynyl-5-nitrophenol has a molecular weight of 163.13 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-5-nitrophenol is sourced from PubChem (CID 167740962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).