1-ethynyl-7-nitrodibenzofuran

C14H7NO3 — CID 122592287

IUPAC1-ethynyl-7-nitrodibenzofuran
SMILESC#Cc1cccc2oc3cc([N+](=O)[O-])ccc3c12
InChIInChI=1S/C14H7NO3/c1-2-9-4-3-5-12-14(9)11-7-6-10(15(16)17)8-13(11)18-12/h1,3-8H
InChIKeyBDVHBQXPWUIJGG-UHFFFAOYSA-N
MW237.21 g/mol
LogP3.48
Rot. Bonds1

About 1-ethynyl-7-nitrodibenzofuran

1-ethynyl-7-nitrodibenzofuran (PubChem CID 122592287) has the molecular formula C14H7NO3 and a molecular weight of 237.21 g/mol. Its IUPAC name is 1-ethynyl-7-nitrodibenzofuran.

Molecular Properties

Compound Name1-ethynyl-7-nitrodibenzofuran
PubChem CID122592287
Molecular FormulaC14H7NO3
Molecular Weight237.21 g/mol
Exact Mass237.04
IUPAC Name1-ethynyl-7-nitrodibenzofuran
SMILESC#Cc1cccc2oc3cc([N+](=O)[O-])ccc3c12
InChIInChI=1S/C14H7NO3/c1-2-9-4-3-5-12-14(9)11-7-6-10(15(16)17)8-13(11)18-12/h1,3-8H
InChIKeyBDVHBQXPWUIJGG-UHFFFAOYSA-N
XLogP3.48
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 53.48
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'}

Analyze 1-ethynyl-7-nitrodibenzofuran with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-7-nitrodibenzofuran?
The IUPAC name of 1-ethynyl-7-nitrodibenzofuran (CID 122592287) is 1-ethynyl-7-nitrodibenzofuran.
What is the SMILES notation for 1-ethynyl-7-nitrodibenzofuran?
The canonical SMILES for 1-ethynyl-7-nitrodibenzofuran is C#Cc1cccc2oc3cc([N+](=O)[O-])ccc3c12.
What is the InChIKey of 1-ethynyl-7-nitrodibenzofuran?
The InChIKey is BDVHBQXPWUIJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7NO3/c1-2-9-4-3-5-12-14(9)11-7-6-10(15(16)17)8-13(11)18-12/h1,3-8H.
What are the key properties of 1-ethynyl-7-nitrodibenzofuran?
1-ethynyl-7-nitrodibenzofuran has a molecular weight of 237.21 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-7-nitrodibenzofuran is sourced from PubChem (CID 122592287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).