acetylene;2-nitroaniline

C8H8N2O2 — CID 142135116

IUPACacetylene;2-nitroaniline
SMILESC#C.Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C6H6N2O2.C2H2/c7-5-3-1-2-4-6(5)8(9)10;1-2/h1-4H,7H2;1-2H
InChIKeyQDUSJHDCDCJNRT-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.43
Rot. Bonds1

About acetylene;2-nitroaniline

acetylene;2-nitroaniline (PubChem CID 142135116) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is acetylene;2-nitroaniline.

Molecular Properties

Compound Nameacetylene;2-nitroaniline
PubChem CID142135116
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Nameacetylene;2-nitroaniline
SMILESC#C.Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C6H6N2O2.C2H2/c7-5-3-1-2-4-6(5)8(9)10;1-2/h1-4H,7H2;1-2H
InChIKeyQDUSJHDCDCJNRT-UHFFFAOYSA-N
XLogP1.43
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.43
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

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2-[(E)-2-(2-nitrophenyl)ethenyl]aniline
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2-[2-(2-nitrophenyl)ethenyl]aniline
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Frequently Asked Questions

What is the IUPAC name of acetylene;2-nitroaniline?
The IUPAC name of acetylene;2-nitroaniline (CID 142135116) is acetylene;2-nitroaniline.
What is the SMILES notation for acetylene;2-nitroaniline?
The canonical SMILES for acetylene;2-nitroaniline is C#C.Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of acetylene;2-nitroaniline?
The InChIKey is QDUSJHDCDCJNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2.C2H2/c7-5-3-1-2-4-6(5)8(9)10;1-2/h1-4H,7H2;1-2H.
What are the key properties of acetylene;2-nitroaniline?
acetylene;2-nitroaniline has a molecular weight of 164.16 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-nitroaniline is sourced from PubChem (CID 142135116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).