4-[2-(2-nitrophenyl)ethynyl]benzonitrile

C15H8N2O2 — CID 102320558

IUPAC4-[2-(2-nitrophenyl)ethynyl]benzonitrile
SMILESN#Cc1ccc(C#Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H8N2O2/c16-11-13-7-5-12(6-8-13)9-10-14-3-1-2-4-15(14)17(18)19/h1-8H
InChIKeyONFOQFRPQAHBNT-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.87
Rot. Bonds1

About 4-[2-(2-nitrophenyl)ethynyl]benzonitrile

4-[2-(2-nitrophenyl)ethynyl]benzonitrile (PubChem CID 102320558) has the molecular formula C15H8N2O2 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-[2-(2-nitrophenyl)ethynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-nitrophenyl)ethynyl]benzonitrile
PubChem CID102320558
Molecular FormulaC15H8N2O2
Molecular Weight248.24 g/mol
Exact Mass248.06
IUPAC Name4-[2-(2-nitrophenyl)ethynyl]benzonitrile
SMILESN#Cc1ccc(C#Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H8N2O2/c16-11-13-7-5-12(6-8-13)9-10-14-3-1-2-4-15(14)17(18)19/h1-8H
InChIKeyONFOQFRPQAHBNT-UHFFFAOYSA-N
XLogP2.87
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.87
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'}

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Related Compounds

1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene
CID 11288232
4-[2-[3-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 86042730
1-[2-(3-bromophenyl)ethynyl]-2-nitrobenzene
CID 102320563
1-(3-bromoprop-1-ynyl)-2-nitrobenzene
CID 91874957
4-[(E)-2-(2-nitrophenyl)ethenyl]benzonitrile
CID 155931404
4-(N-methyl-2-nitroanilino)benzonitrile
CID 62983487
4-[(2-nitrophenyl)methoxy]benzonitrile
CID 24702711
4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158
4-[(2-nitrophenyl)iminomethyl]benzonitrile
CID 11594011
2,3-dinitrobenzonitrile;hydrochloride
CID 19591333
4-cyano-N-(2-nitrophenyl)benzamide
CID 103601565
acetonitrile;1,2-dinitrobenzene
CID 174895848

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-nitrophenyl)ethynyl]benzonitrile?
The IUPAC name of 4-[2-(2-nitrophenyl)ethynyl]benzonitrile (CID 102320558) is 4-[2-(2-nitrophenyl)ethynyl]benzonitrile.
What is the SMILES notation for 4-[2-(2-nitrophenyl)ethynyl]benzonitrile?
The canonical SMILES for 4-[2-(2-nitrophenyl)ethynyl]benzonitrile is N#Cc1ccc(C#Cc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-(2-nitrophenyl)ethynyl]benzonitrile?
The InChIKey is ONFOQFRPQAHBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N2O2/c16-11-13-7-5-12(6-8-13)9-10-14-3-1-2-4-15(14)17(18)19/h1-8H.
What are the key properties of 4-[2-(2-nitrophenyl)ethynyl]benzonitrile?
4-[2-(2-nitrophenyl)ethynyl]benzonitrile has a molecular weight of 248.24 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-nitrophenyl)ethynyl]benzonitrile is sourced from PubChem (CID 102320558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).