4-[(5-nitrofuran-2-yl)methoxy]benzonitrile

C12H8N2O4 — CID 43143176

IUPAC4-[(5-nitrofuran-2-yl)methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C12H8N2O4/c13-7-9-1-3-10(4-2-9)17-8-11-5-6-12(18-11)14(15)16/h1-6H,8H2
InChIKeyJKCPIKPZEPYPAT-UHFFFAOYSA-N
MW244.21 g/mol
LogP2.64
Rot. Bonds4

About 4-[(5-nitrofuran-2-yl)methoxy]benzonitrile

4-[(5-nitrofuran-2-yl)methoxy]benzonitrile (PubChem CID 43143176) has the molecular formula C12H8N2O4 and a molecular weight of 244.21 g/mol. Its IUPAC name is 4-[(5-nitrofuran-2-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name4-[(5-nitrofuran-2-yl)methoxy]benzonitrile
PubChem CID43143176
Molecular FormulaC12H8N2O4
Molecular Weight244.21 g/mol
Exact Mass244.05
IUPAC Name4-[(5-nitrofuran-2-yl)methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C12H8N2O4/c13-7-9-1-3-10(4-2-9)17-8-11-5-6-12(18-11)14(15)16/h1-6H,8H2
InChIKeyJKCPIKPZEPYPAT-UHFFFAOYSA-N
XLogP2.64
TPSA89.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 52.64
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

5-[(4-cyanophenoxy)methyl]furan-2-carboxylate
CID 4290764
O-[(5-nitrofuran-2-yl)methyl]hydroxylamine
CID 79427799
(4-cyanophenyl)methyl 5-nitrofuran-2-carboxylate
CID 2375919
1-ethyl-4-[(5-nitrofuran-2-yl)methoxy]pyrazole
CID 116804690
4-[(2-nitrophenyl)methoxy]benzonitrile
CID 24702711
4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile
CID 43169197
bis[(5-nitrofuran-2-yl)methyl] carbonate
CID 175203098
2-[(5-bromo-2-methylphenoxy)methyl]-5-nitrofuran
CID 107284289
4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile
CID 43350403
1-[5-[(4-nitrophenoxy)methyl]furan-2-yl]propan-2-amine
CID 170865096
(5-nitrofuran-2-yl) thiocyanate
CID 71338017
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874

Frequently Asked Questions

What is the IUPAC name of 4-[(5-nitrofuran-2-yl)methoxy]benzonitrile?
The IUPAC name of 4-[(5-nitrofuran-2-yl)methoxy]benzonitrile (CID 43143176) is 4-[(5-nitrofuran-2-yl)methoxy]benzonitrile.
What is the SMILES notation for 4-[(5-nitrofuran-2-yl)methoxy]benzonitrile?
The canonical SMILES for 4-[(5-nitrofuran-2-yl)methoxy]benzonitrile is N#Cc1ccc(OCc2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of 4-[(5-nitrofuran-2-yl)methoxy]benzonitrile?
The InChIKey is JKCPIKPZEPYPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4/c13-7-9-1-3-10(4-2-9)17-8-11-5-6-12(18-11)14(15)16/h1-6H,8H2.
What are the key properties of 4-[(5-nitrofuran-2-yl)methoxy]benzonitrile?
4-[(5-nitrofuran-2-yl)methoxy]benzonitrile has a molecular weight of 244.21 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-nitrofuran-2-yl)methoxy]benzonitrile is sourced from PubChem (CID 43143176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).