2-(5-formylfuran-2-yl)-5-nitrobenzonitrile

C12H6N2O4 — CID 169331692

IUPAC2-(5-formylfuran-2-yl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=O)o1
InChIInChI=1S/C12H6N2O4/c13-6-8-5-9(14(16)17)1-3-11(8)12-4-2-10(7-15)18-12/h1-5,7H
InChIKeyJFHKZPFWYUGKCY-UHFFFAOYSA-N
MW242.19 g/mol
LogP2.54
Rot. Bonds3

About 2-(5-formylfuran-2-yl)-5-nitrobenzonitrile

2-(5-formylfuran-2-yl)-5-nitrobenzonitrile (PubChem CID 169331692) has the molecular formula C12H6N2O4 and a molecular weight of 242.19 g/mol. Its IUPAC name is 2-(5-formylfuran-2-yl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(5-formylfuran-2-yl)-5-nitrobenzonitrile
PubChem CID169331692
Molecular FormulaC12H6N2O4
Molecular Weight242.19 g/mol
Exact Mass242.03
IUPAC Name2-(5-formylfuran-2-yl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=O)o1
InChIInChI=1S/C12H6N2O4/c13-6-8-5-9(14(16)17)1-3-11(8)12-4-2-10(7-15)18-12/h1-5,7H
InChIKeyJFHKZPFWYUGKCY-UHFFFAOYSA-N
XLogP2.54
TPSA97.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 52.54
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

5-(2,6-dimethyl-4-nitrophenyl)furan-2-carbaldehyde
CID 169332404
(E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 7263320
5-(5-nitro-2-pyridinyl)furan-2-carbaldehyde
CID 15531640
5-(4-tert-butyl-2-nitrophenyl)furan-2-carbaldehyde
CID 169331711
2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800283
5-(2,4-dimethyl-5-nitrophenyl)furan-2-carbaldehyde
CID 3470512
5-(5-chloro-2-hydroxy-3-nitrophenyl)furan-2-carbaldehyde
CID 169331889
3-(5-formylfuran-2-yl)-5-nitrobenzoic acid
CID 169332078
5-(2-hydroxy-5-methyl-3-nitrophenyl)furan-2-carbaldehyde
CID 169334795
(Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 799260
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126375951
2-cyano-4-nitrophenolate
CID 15373227

Frequently Asked Questions

What is the IUPAC name of 2-(5-formylfuran-2-yl)-5-nitrobenzonitrile?
The IUPAC name of 2-(5-formylfuran-2-yl)-5-nitrobenzonitrile (CID 169331692) is 2-(5-formylfuran-2-yl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(5-formylfuran-2-yl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(5-formylfuran-2-yl)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=O)o1.
What is the InChIKey of 2-(5-formylfuran-2-yl)-5-nitrobenzonitrile?
The InChIKey is JFHKZPFWYUGKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2O4/c13-6-8-5-9(14(16)17)1-3-11(8)12-4-2-10(7-15)18-12/h1-5,7H.
What are the key properties of 2-(5-formylfuran-2-yl)-5-nitrobenzonitrile?
2-(5-formylfuran-2-yl)-5-nitrobenzonitrile has a molecular weight of 242.19 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-formylfuran-2-yl)-5-nitrobenzonitrile is sourced from PubChem (CID 169331692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).