4-(2-cyano-6-nitrophenyl)benzene-1,3-dicarbonitrile

C15H6N4O2 — CID 173364368

IUPAC4-(2-cyano-6-nitrophenyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2c(C#N)cccc2[N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C15H6N4O2/c16-7-10-4-5-13(12(6-10)9-18)15-11(8-17)2-1-3-14(15)19(20)21/h1-6H
InChIKeyZRLCXGRFAIVTQN-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.88
Rot. Bonds2

About 4-(2-cyano-6-nitrophenyl)benzene-1,3-dicarbonitrile

4-(2-cyano-6-nitrophenyl)benzene-1,3-dicarbonitrile (PubChem CID 173364368) has the molecular formula C15H6N4O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 4-(2-cyano-6-nitrophenyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-(2-cyano-6-nitrophenyl)benzene-1,3-dicarbonitrile
PubChem CID173364368
Molecular FormulaC15H6N4O2
Molecular Weight274.24 g/mol
Exact Mass274.05
IUPAC Name4-(2-cyano-6-nitrophenyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2c(C#N)cccc2[N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C15H6N4O2/c16-7-10-4-5-13(12(6-10)9-18)15-11(8-17)2-1-3-14(15)19(20)21/h1-6H
InChIKeyZRLCXGRFAIVTQN-UHFFFAOYSA-N
XLogP2.88
TPSA114.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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2,3-dinitrobenzonitrile;hydrochloride
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4-[2-(2-nitrophenyl)ethynyl]benzonitrile
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3-amino-4-nitrobenzonitrile
CID 11491982
4-amino-3-nitrobenzonitrile
CID 595901
2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile
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5,7-dinitro-9-oxofluorene-2-carbonitrile
CID 71329076
sodium 3-nitro-4-sulfanylbenzonitrile
CID 23676650
3-(2-nitrophenoxy)benzonitrile
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4-chloro-3-nitrobenzonitrile;ethane
CID 143546279

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-6-nitrophenyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4-(2-cyano-6-nitrophenyl)benzene-1,3-dicarbonitrile (CID 173364368) is 4-(2-cyano-6-nitrophenyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-(2-cyano-6-nitrophenyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-(2-cyano-6-nitrophenyl)benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2c(C#N)cccc2[N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 4-(2-cyano-6-nitrophenyl)benzene-1,3-dicarbonitrile?
The InChIKey is ZRLCXGRFAIVTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6N4O2/c16-7-10-4-5-13(12(6-10)9-18)15-11(8-17)2-1-3-14(15)19(20)21/h1-6H.
What are the key properties of 4-(2-cyano-6-nitrophenyl)benzene-1,3-dicarbonitrile?
4-(2-cyano-6-nitrophenyl)benzene-1,3-dicarbonitrile has a molecular weight of 274.24 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-6-nitrophenyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 173364368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).