2-methyl-3,5-dinitrobenzonitrile

C8H5N3O4 — CID 23009745

IUPAC2-methyl-3,5-dinitrobenzonitrile
SMILESCc1c(C#N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H5N3O4/c1-5-6(4-9)2-7(10(12)13)3-8(5)11(14)15/h2-3H,1H3
InChIKeyFJPAWDYXHVKZRC-UHFFFAOYSA-N
MW207.15 g/mol
LogP1.68
Rot. Bonds2

About 2-methyl-3,5-dinitrobenzonitrile

2-methyl-3,5-dinitrobenzonitrile (PubChem CID 23009745) has the molecular formula C8H5N3O4 and a molecular weight of 207.15 g/mol. Its IUPAC name is 2-methyl-3,5-dinitrobenzonitrile.

Molecular Properties

Compound Name2-methyl-3,5-dinitrobenzonitrile
PubChem CID23009745
Molecular FormulaC8H5N3O4
Molecular Weight207.15 g/mol
Exact Mass207.03
IUPAC Name2-methyl-3,5-dinitrobenzonitrile
SMILESCc1c(C#N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H5N3O4/c1-5-6(4-9)2-7(10(12)13)3-8(5)11(14)15/h2-3H,1H3
InChIKeyFJPAWDYXHVKZRC-UHFFFAOYSA-N
XLogP1.68
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 51.68
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-methyl-1,3,5-trinitrobenzene
CID 87172748
2-chloro-3,5-dinitrobenzonitrile
CID 4257451
2-ethoxy-3,5-dinitrobenzonitrile
CID 4527967
2-hydroxy-3-methyl-5-nitrobenzonitrile
CID 21255657
2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile
CID 89389493
benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene
CID 88762858
2-(3-cyano-4-methyl-5-nitrophenyl)-2-hydroxyacetic acid
CID 170996061
3,5-dinitrobenzonitrile
CID 20062
4-chloro-2-methyl-3,5-dinitrobenzonitrile
CID 20563860
2-(cyanomethyl)-3-methyl-5-nitrobenzonitrile
CID 171031488
2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene
CID 87639053
2-cyano-4-nitrophenolate
CID 15373227

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,5-dinitrobenzonitrile?
The IUPAC name of 2-methyl-3,5-dinitrobenzonitrile (CID 23009745) is 2-methyl-3,5-dinitrobenzonitrile.
What is the SMILES notation for 2-methyl-3,5-dinitrobenzonitrile?
The canonical SMILES for 2-methyl-3,5-dinitrobenzonitrile is Cc1c(C#N)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3,5-dinitrobenzonitrile?
The InChIKey is FJPAWDYXHVKZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O4/c1-5-6(4-9)2-7(10(12)13)3-8(5)11(14)15/h2-3H,1H3.
What are the key properties of 2-methyl-3,5-dinitrobenzonitrile?
2-methyl-3,5-dinitrobenzonitrile has a molecular weight of 207.15 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,5-dinitrobenzonitrile is sourced from PubChem (CID 23009745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).