3-(2-cyanoethenyl)-5-nitrobenzonitrile

C10H5N3O2 — CID 169483975

IUPAC3-(2-cyanoethenyl)-5-nitrobenzonitrile
SMILESN#CC=Cc1cc(C#N)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H5N3O2/c11-3-1-2-8-4-9(7-12)6-10(5-8)13(14)15/h1-2,4-6H
InChIKeyNPMPNMHKRKBBLJ-UHFFFAOYSA-N
MW199.17 g/mol
LogP2.00
Rot. Bonds2

About 3-(2-cyanoethenyl)-5-nitrobenzonitrile

3-(2-cyanoethenyl)-5-nitrobenzonitrile (PubChem CID 169483975) has the molecular formula C10H5N3O2 and a molecular weight of 199.17 g/mol. Its IUPAC name is 3-(2-cyanoethenyl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name3-(2-cyanoethenyl)-5-nitrobenzonitrile
PubChem CID169483975
Molecular FormulaC10H5N3O2
Molecular Weight199.17 g/mol
Exact Mass199.04
IUPAC Name3-(2-cyanoethenyl)-5-nitrobenzonitrile
SMILESN#CC=Cc1cc(C#N)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H5N3O2/c11-3-1-2-8-4-9(7-12)6-10(5-8)13(14)15/h1-2,4-6H
InChIKeyNPMPNMHKRKBBLJ-UHFFFAOYSA-N
XLogP2.00
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-cyanoprop-1-enyl)-5-nitrobenzonitrile
CID 170800296
3,5-dinitrobenzonitrile
CID 20062
3-nitro-5-(4-sulfanylbut-1-enyl)benzonitrile
CID 170478938
3-(2-cyanoethenyl)-5-nitrobenzamide
CID 169484216
3-(4-azidobut-1-enyl)-5-nitrobenzonitrile
CID 170485877
3-chloro-5-[(E)-2-cyanoethenyl]benzonitrile
CID 68708370
3-(5-nitrothiophen-3-yl)prop-2-enenitrile
CID 76913714
2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile
CID 89389493
(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienenitrile
CID 15061744
3-(3,3-difluoroazetidin-1-yl)-5-nitrobenzonitrile
CID 170563403
5-nitro-1-oxidopyridin-1-ium-3-carbonitrile
CID 119097592
3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile
CID 170466703

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanoethenyl)-5-nitrobenzonitrile?
The IUPAC name of 3-(2-cyanoethenyl)-5-nitrobenzonitrile (CID 169483975) is 3-(2-cyanoethenyl)-5-nitrobenzonitrile.
What is the SMILES notation for 3-(2-cyanoethenyl)-5-nitrobenzonitrile?
The canonical SMILES for 3-(2-cyanoethenyl)-5-nitrobenzonitrile is N#CC=Cc1cc(C#N)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-cyanoethenyl)-5-nitrobenzonitrile?
The InChIKey is NPMPNMHKRKBBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N3O2/c11-3-1-2-8-4-9(7-12)6-10(5-8)13(14)15/h1-2,4-6H.
What are the key properties of 3-(2-cyanoethenyl)-5-nitrobenzonitrile?
3-(2-cyanoethenyl)-5-nitrobenzonitrile has a molecular weight of 199.17 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoethenyl)-5-nitrobenzonitrile is sourced from PubChem (CID 169483975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).