2-(cyanomethyl)-6-formyl-4-nitrobenzonitrile

C10H5N3O3 — CID 171019978

IUPAC2-(cyanomethyl)-6-formyl-4-nitrobenzonitrile
SMILESN#CCc1cc([N+](=O)[O-])cc(C=O)c1C#N
InChIInChI=1S/C10H5N3O3/c11-2-1-7-3-9(13(15)16)4-8(6-14)10(7)5-12/h3-4,6H,1H2
InChIKeyFJDNZJDSJIZNOZ-UHFFFAOYSA-N
MW215.17 g/mol
LogP1.35
Rot. Bonds3

About 2-(cyanomethyl)-6-formyl-4-nitrobenzonitrile

2-(cyanomethyl)-6-formyl-4-nitrobenzonitrile (PubChem CID 171019978) has the molecular formula C10H5N3O3 and a molecular weight of 215.17 g/mol. Its IUPAC name is 2-(cyanomethyl)-6-formyl-4-nitrobenzonitrile.

Molecular Properties

Compound Name2-(cyanomethyl)-6-formyl-4-nitrobenzonitrile
PubChem CID171019978
Molecular FormulaC10H5N3O3
Molecular Weight215.17 g/mol
Exact Mass215.03
IUPAC Name2-(cyanomethyl)-6-formyl-4-nitrobenzonitrile
SMILESN#CCc1cc([N+](=O)[O-])cc(C=O)c1C#N
InChIInChI=1S/C10H5N3O3/c11-2-1-7-3-9(13(15)16)4-8(6-14)10(7)5-12/h3-4,6H,1H2
InChIKeyFJDNZJDSJIZNOZ-UHFFFAOYSA-N
XLogP1.35
TPSA107.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-[2-formyl-5-nitro-3-(trifluoromethyl)phenyl]acetonitrile
CID 171015508
2-(5-formyl-2-methyl-4-nitrophenyl)acetonitrile
CID 171013781
2-hydroxy-3-(hydroxymethyl)-5-nitrobenzaldehyde
CID 4539189
4-(3-formyl-2-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901884
2-(5-formyl-2-methoxy-4-nitrophenyl)acetonitrile
CID 171023530
2-[3-formyl-2-nitro-5-(trifluoromethyl)phenyl]acetonitrile
CID 171015776
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile
CID 117299777
4-(2-formyl-4-nitrophenoxy)butanenitrile
CID 43471249
2-(cyanomethyl)-4-nitrobenzoic acid
CID 70395792
2-(bromomethyl)-6-iodo-4-nitrobenzonitrile
CID 171019058
2-(chloromethyl)-6-iodo-4-nitrobenzonitrile
CID 171020083

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-6-formyl-4-nitrobenzonitrile?
The IUPAC name of 2-(cyanomethyl)-6-formyl-4-nitrobenzonitrile (CID 171019978) is 2-(cyanomethyl)-6-formyl-4-nitrobenzonitrile.
What is the SMILES notation for 2-(cyanomethyl)-6-formyl-4-nitrobenzonitrile?
The canonical SMILES for 2-(cyanomethyl)-6-formyl-4-nitrobenzonitrile is N#CCc1cc([N+](=O)[O-])cc(C=O)c1C#N.
What is the InChIKey of 2-(cyanomethyl)-6-formyl-4-nitrobenzonitrile?
The InChIKey is FJDNZJDSJIZNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N3O3/c11-2-1-7-3-9(13(15)16)4-8(6-14)10(7)5-12/h3-4,6H,1H2.
What are the key properties of 2-(cyanomethyl)-6-formyl-4-nitrobenzonitrile?
2-(cyanomethyl)-6-formyl-4-nitrobenzonitrile has a molecular weight of 215.17 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-6-formyl-4-nitrobenzonitrile is sourced from PubChem (CID 171019978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).