2,3-diethynyl-4-nitroaniline

C10H6N2O2 — CID 101244562

IUPAC2,3-diethynyl-4-nitroaniline
SMILESC#Cc1c(N)ccc([N+](=O)[O-])c1C#C
InChIInChI=1S/C10H6N2O2/c1-3-7-8(4-2)10(12(13)14)6-5-9(7)11/h1-2,5-6H,11H2
InChIKeyWALSLEHBRXWNLC-UHFFFAOYSA-N
MW186.17 g/mol
LogP1.14
Rot. Bonds1

About 2,3-diethynyl-4-nitroaniline

2,3-diethynyl-4-nitroaniline (PubChem CID 101244562) has the molecular formula C10H6N2O2 and a molecular weight of 186.17 g/mol. Its IUPAC name is 2,3-diethynyl-4-nitroaniline.

Molecular Properties

Compound Name2,3-diethynyl-4-nitroaniline
PubChem CID101244562
Molecular FormulaC10H6N2O2
Molecular Weight186.17 g/mol
Exact Mass186.04
IUPAC Name2,3-diethynyl-4-nitroaniline
SMILESC#Cc1c(N)ccc([N+](=O)[O-])c1C#C
InChIInChI=1S/C10H6N2O2/c1-3-7-8(4-2)10(12(13)14)6-5-9(7)11/h1-2,5-6H,11H2
InChIKeyWALSLEHBRXWNLC-UHFFFAOYSA-N
XLogP1.14
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 51.14
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
3-amino-2-(cyanomethyl)-6-nitrobenzonitrile
CID 171014437
2-amino-3-hydroxy-6-nitrobenzonitrile
CID 171018562
2-ethynyl-6-nitroaniline
CID 129104690
4-[(4-amino-3-nitrophenyl)diazenyl]-2-nitroaniline
CID 165358995
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
acetylene;2-nitroaniline
CID 142135116
6-amino-2-chloro-3-nitrophenol
CID 101332030
4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
CID 106749229
4-(4-ethynyl-3-nitrophenyl)aniline
CID 87287207
4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine
CID 106749601
7-nitro-1H-indol-4-amine
CID 83816689

Frequently Asked Questions

What is the IUPAC name of 2,3-diethynyl-4-nitroaniline?
The IUPAC name of 2,3-diethynyl-4-nitroaniline (CID 101244562) is 2,3-diethynyl-4-nitroaniline.
What is the SMILES notation for 2,3-diethynyl-4-nitroaniline?
The canonical SMILES for 2,3-diethynyl-4-nitroaniline is C#Cc1c(N)ccc([N+](=O)[O-])c1C#C.
What is the InChIKey of 2,3-diethynyl-4-nitroaniline?
The InChIKey is WALSLEHBRXWNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O2/c1-3-7-8(4-2)10(12(13)14)6-5-9(7)11/h1-2,5-6H,11H2.
What are the key properties of 2,3-diethynyl-4-nitroaniline?
2,3-diethynyl-4-nitroaniline has a molecular weight of 186.17 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethynyl-4-nitroaniline is sourced from PubChem (CID 101244562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).