4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile

C11H5N3O2 — CID 170475418

IUPAC4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile
SMILESN#CCC#Cc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H5N3O2/c12-6-2-1-3-10-5-4-9(8-13)7-11(10)14(15)16/h4-5,7H,2H2
InChIKeyASEXHITWUUFUPP-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.73
Rot. Bonds1

About 4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile

4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile (PubChem CID 170475418) has the molecular formula C11H5N3O2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile
PubChem CID170475418
Molecular FormulaC11H5N3O2
Molecular Weight211.18 g/mol
Exact Mass211.04
IUPAC Name4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile
SMILESN#CCC#Cc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H5N3O2/c12-6-2-1-3-10-5-4-9(8-13)7-11(10)14(15)16/h4-5,7H,2H2
InChIKeyASEXHITWUUFUPP-UHFFFAOYSA-N
XLogP1.73
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.73
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'}

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Related Compounds

4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynenitrile
CID 170475739
4-(3-formyl-4-nitrophenyl)but-3-ynenitrile
CID 170475490
N-[4-(3-cyanoprop-1-ynyl)-2-nitrophenyl]acetamide
CID 170475737
4-[2-[3-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 86042730
4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynenitrile
CID 170475486
4-amino-3-nitrobenzonitrile
CID 595901
sodium 3-nitro-4-sulfanylbenzonitrile
CID 23676650
4-(4-cyano-3-nitrophenyl)but-3-ynamide
CID 170473663
4-(cyanomethyl)-2-nitrobenzonitrile
CID 164597120
4-[2-(2-nitrophenyl)ethynyl]benzonitrile
CID 102320558
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
4-(2-fluoro-5-nitrophenyl)but-3-ynenitrile
CID 170475221

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile?
The IUPAC name of 4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile (CID 170475418) is 4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile?
The canonical SMILES for 4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile is N#CCC#Cc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile?
The InChIKey is ASEXHITWUUFUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N3O2/c12-6-2-1-3-10-5-4-9(8-13)7-11(10)14(15)16/h4-5,7H,2H2.
What are the key properties of 4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile?
4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile has a molecular weight of 211.18 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile is sourced from PubChem (CID 170475418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).