2-ethynyl-1,3-dinitrobenzene

C8H4N2O4 — CID 174667874

IUPAC2-ethynyl-1,3-dinitrobenzene
SMILESC#Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C8H4N2O4/c1-2-6-7(9(11)12)4-3-5-8(6)10(13)14/h1,3-5H
InChIKeyXMHSPVZUFBJJSE-UHFFFAOYSA-N
MW192.13 g/mol
LogP1.48
Rot. Bonds2

About 2-ethynyl-1,3-dinitrobenzene

2-ethynyl-1,3-dinitrobenzene (PubChem CID 174667874) has the molecular formula C8H4N2O4 and a molecular weight of 192.13 g/mol. Its IUPAC name is 2-ethynyl-1,3-dinitrobenzene.

Molecular Properties

Compound Name2-ethynyl-1,3-dinitrobenzene
PubChem CID174667874
Molecular FormulaC8H4N2O4
Molecular Weight192.13 g/mol
Exact Mass192.02
IUPAC Name2-ethynyl-1,3-dinitrobenzene
SMILESC#Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C8H4N2O4/c1-2-6-7(9(11)12)4-3-5-8(6)10(13)14/h1,3-5H
InChIKeyXMHSPVZUFBJJSE-UHFFFAOYSA-N
XLogP1.48
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.13
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-ethynyl-1,3-dinitrobenzene 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

2,3-diethynyl-4-nitroaniline
CID 101244562
2-ethynyl-6-nitroaniline
CID 129104690
1-ethynyl-2-(2-nitrophenyl)benzene
CID 163365912
2-nitro-6-sulfanylbenzonitrile
CID 150896521
azanide;1,2-dinitrobenzene;platinum
CID 158959684
2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene
CID 154253761
1,5,9-trinitrotriphenylene
CID 86227277
2-[(2,6-dinitrophenyl)diselanyl]-1,3-dinitrobenzene
CID 88784383
hydrazine;1,2,3-trinitrobenzene
CID 174855794
trimethyl-[2-[2-nitro-6-(2-trimethylsilylethynyl)phenyl]ethynyl]silane
CID 11565908
1-chloro-2-methyl-3-nitrobenzene
CID 6740
acetonitrile;1,2-dinitrobenzene
CID 174895848

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-1,3-dinitrobenzene?
The IUPAC name of 2-ethynyl-1,3-dinitrobenzene (CID 174667874) is 2-ethynyl-1,3-dinitrobenzene.
What is the SMILES notation for 2-ethynyl-1,3-dinitrobenzene?
The canonical SMILES for 2-ethynyl-1,3-dinitrobenzene is C#Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-].
What is the InChIKey of 2-ethynyl-1,3-dinitrobenzene?
The InChIKey is XMHSPVZUFBJJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O4/c1-2-6-7(9(11)12)4-3-5-8(6)10(13)14/h1,3-5H.
What are the key properties of 2-ethynyl-1,3-dinitrobenzene?
2-ethynyl-1,3-dinitrobenzene has a molecular weight of 192.13 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1,3-dinitrobenzene is sourced from PubChem (CID 174667874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).