2-ethynyl-6-nitroaniline

C8H6N2O2 — CID 129104690

IUPAC2-ethynyl-6-nitroaniline
SMILESC#Cc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C8H6N2O2/c1-2-6-4-3-5-7(8(6)9)10(11)12/h1,3-5H,9H2
InChIKeyOWTNDQXEPGXKCT-UHFFFAOYSA-N
MW162.15 g/mol
LogP1.16
Rot. Bonds1

About 2-ethynyl-6-nitroaniline

2-ethynyl-6-nitroaniline (PubChem CID 129104690) has the molecular formula C8H6N2O2 and a molecular weight of 162.15 g/mol. Its IUPAC name is 2-ethynyl-6-nitroaniline.

Molecular Properties

Compound Name2-ethynyl-6-nitroaniline
PubChem CID129104690
Molecular FormulaC8H6N2O2
Molecular Weight162.15 g/mol
Exact Mass162.04
IUPAC Name2-ethynyl-6-nitroaniline
SMILESC#Cc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C8H6N2O2/c1-2-6-4-3-5-7(8(6)9)10(11)12/h1,3-5H,9H2
InChIKeyOWTNDQXEPGXKCT-UHFFFAOYSA-N
XLogP1.16
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-ethynyl-1,3-dinitrobenzene
CID 174667874
1-ethynyl-2-(2-nitrophenyl)benzene
CID 163365912
2-nitro-6-(trifluoromethyl)aniline
CID 10703457
2-fluoro-6-nitroaniline;hydrochloride
CID 169225840
acetylene;2-nitroaniline
CID 142135116
hydrazine;1,2,3-trinitrobenzene
CID 174855794
2,3-diethynyl-4-nitroaniline
CID 101244562
4-(4-ethynyl-3-nitrophenyl)aniline
CID 87287207
2-nitro-6-(2,2,2-trifluoroethyl)aniline
CID 121415761
2-nitroaniline;dihydrochloride
CID 69408891
2-nitroaniline;sulfane
CID 175331446
(2,6-dinitrophenyl)methylidenehydrazine
CID 168530907

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-6-nitroaniline?
The IUPAC name of 2-ethynyl-6-nitroaniline (CID 129104690) is 2-ethynyl-6-nitroaniline.
What is the SMILES notation for 2-ethynyl-6-nitroaniline?
The canonical SMILES for 2-ethynyl-6-nitroaniline is C#Cc1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-ethynyl-6-nitroaniline?
The InChIKey is OWTNDQXEPGXKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2/c1-2-6-4-3-5-7(8(6)9)10(11)12/h1,3-5H,9H2.
What are the key properties of 2-ethynyl-6-nitroaniline?
2-ethynyl-6-nitroaniline has a molecular weight of 162.15 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-6-nitroaniline is sourced from PubChem (CID 129104690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).