2-(2,4-dinitrophenyl)acetonitrile

C8H5N3O4 — CID 5129344

IUPAC2-(2,4-dinitrophenyl)acetonitrile
SMILESN#CCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H5N3O4/c9-4-3-6-1-2-7(10(12)13)5-8(6)11(14)15/h1-2,5H,3H2
InChIKeyCWCDKZILBPYYPH-UHFFFAOYSA-N
MW207.15 g/mol
LogP1.57
Rot. Bonds3

About 2-(2,4-dinitrophenyl)acetonitrile

2-(2,4-dinitrophenyl)acetonitrile (PubChem CID 5129344) has the molecular formula C8H5N3O4 and a molecular weight of 207.15 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(2,4-dinitrophenyl)acetonitrile
PubChem CID5129344
Molecular FormulaC8H5N3O4
Molecular Weight207.15 g/mol
Exact Mass207.03
IUPAC Name2-(2,4-dinitrophenyl)acetonitrile
SMILESN#CCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H5N3O4/c9-4-3-6-1-2-7(10(12)13)5-8(6)11(14)15/h1-2,5H,3H2
InChIKeyCWCDKZILBPYYPH-UHFFFAOYSA-N
XLogP1.57
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 51.57
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-(4-methyl-2-nitrophenyl)acetonitrile
CID 24729525
2-(4-methoxy-2-nitrophenyl)acetonitrile
CID 11183126
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile
CID 10921393
1-(methylsulfanylmethyl)-2,4-dinitrobenzene
CID 20768719
2-(cyanomethyl)-4-nitrobenzoic acid
CID 70395792
ethyl 4-(cyanomethyl)-3-nitrobenzoate
CID 75412606
(2,4-dinitrophenyl)methanesulfinyl chloride
CID 141082202
(2,4-dinitrophenyl)methanesulfonyl chloride
CID 18411991
N-[(2,4-dinitrophenyl)methyl]-2-methylbut-3-yn-2-amine
CID 66221565
1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene
CID 140975215
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitrophenyl)acetonitrile?
The IUPAC name of 2-(2,4-dinitrophenyl)acetonitrile (CID 5129344) is 2-(2,4-dinitrophenyl)acetonitrile.
What is the SMILES notation for 2-(2,4-dinitrophenyl)acetonitrile?
The canonical SMILES for 2-(2,4-dinitrophenyl)acetonitrile is N#CCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(2,4-dinitrophenyl)acetonitrile?
The InChIKey is CWCDKZILBPYYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O4/c9-4-3-6-1-2-7(10(12)13)5-8(6)11(14)15/h1-2,5H,3H2.
What are the key properties of 2-(2,4-dinitrophenyl)acetonitrile?
2-(2,4-dinitrophenyl)acetonitrile has a molecular weight of 207.15 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenyl)acetonitrile is sourced from PubChem (CID 5129344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).