3,5-dinitrobenzonitrile

C7H3N3O4 — CID 20062

IUPAC3,5-dinitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C7H3N3O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H
InChIKeySSDNULNTQAUNFQ-UHFFFAOYSA-N
MW193.12 g/mol
LogP1.37
Rot. Bonds2

About 3,5-dinitrobenzonitrile

3,5-dinitrobenzonitrile (PubChem CID 20062) has the molecular formula C7H3N3O4 and a molecular weight of 193.12 g/mol. Its IUPAC name is 3,5-dinitrobenzonitrile.

Molecular Properties

Compound Name3,5-dinitrobenzonitrile
PubChem CID20062
Molecular FormulaC7H3N3O4
Molecular Weight193.12 g/mol
Exact Mass193.01
IUPAC Name3,5-dinitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C7H3N3O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H
InChIKeySSDNULNTQAUNFQ-UHFFFAOYSA-N
XLogP1.37
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.12
LogP ≤ 51.37
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

2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile
CID 89389493
3-(2-cyanoethenyl)-5-nitrobenzonitrile
CID 169483975
5-nitro-1-oxidopyridin-1-ium-3-carbonitrile
CID 119097592
3-(3-cyanoprop-1-enyl)-5-nitrobenzonitrile
CID 170800296
3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile
CID 170466703
3-(3,3-difluoroazetidin-1-yl)-5-nitrobenzonitrile
CID 170563403
(3,5-dinitrophenyl) cyanate
CID 143526449
2-cyano-4-nitrophenolate
CID 15373227
3-nitro-5-(4-sulfanylbut-1-enyl)benzonitrile
CID 170478938
2-methyl-3,5-dinitrobenzonitrile
CID 23009745
2-chloro-3,5-dinitrobenzonitrile
CID 4257451
3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzonitrile
CID 171894441

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitrobenzonitrile?
The IUPAC name of 3,5-dinitrobenzonitrile (CID 20062) is 3,5-dinitrobenzonitrile.
What is the SMILES notation for 3,5-dinitrobenzonitrile?
The canonical SMILES for 3,5-dinitrobenzonitrile is N#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitrobenzonitrile?
The InChIKey is SSDNULNTQAUNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N3O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H.
What are the key properties of 3,5-dinitrobenzonitrile?
3,5-dinitrobenzonitrile has a molecular weight of 193.12 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitrobenzonitrile is sourced from PubChem (CID 20062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).