2-(4-formyl-2-nitrophenoxy)benzonitrile

C14H8N2O4 — CID 9311086

IUPAC2-(4-formyl-2-nitrophenoxy)benzonitrile
SMILESN#Cc1ccccc1Oc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H8N2O4/c15-8-11-3-1-2-4-13(11)20-14-6-5-10(9-17)7-12(14)16(18)19/h1-7,9H
InChIKeyFIPNYLKPPZMYGW-UHFFFAOYSA-N
MW268.23 g/mol
LogP3.07
Rot. Bonds4

About 2-(4-formyl-2-nitrophenoxy)benzonitrile

2-(4-formyl-2-nitrophenoxy)benzonitrile (PubChem CID 9311086) has the molecular formula C14H8N2O4 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2-(4-formyl-2-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name2-(4-formyl-2-nitrophenoxy)benzonitrile
PubChem CID9311086
Molecular FormulaC14H8N2O4
Molecular Weight268.23 g/mol
Exact Mass268.05
IUPAC Name2-(4-formyl-2-nitrophenoxy)benzonitrile
SMILESN#Cc1ccccc1Oc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H8N2O4/c15-8-11-3-1-2-4-13(11)20-14-6-5-10(9-17)7-12(14)16(18)19/h1-7,9H
InChIKeyFIPNYLKPPZMYGW-UHFFFAOYSA-N
XLogP3.07
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 53.07
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

3-fluoro-4-(4-formyl-2-nitrophenoxy)benzonitrile
CID 107665695
4-(4-formyl-2-nitrophenoxy)benzonitrile
CID 27815691
5-fluoro-2-(2-nitrophenoxy)benzonitrile
CID 63668372
4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde
CID 28951798
4-methoxy-3-nitrobenzaldehyde
CID 700608
2-(4-formyl-2-nitrophenoxy)propanenitrile
CID 60644313
2-(2-cyanophenoxy)benzonitrile
CID 13435570
5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile
CID 114891071
5-(4-formyl-2-nitrophenoxy)pentanenitrile
CID 60673949
2-(3-formylphenoxy)-5-nitrobenzonitrile
CID 9281359
3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 55108248
3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile
CID 133477959

Frequently Asked Questions

What is the IUPAC name of 2-(4-formyl-2-nitrophenoxy)benzonitrile?
The IUPAC name of 2-(4-formyl-2-nitrophenoxy)benzonitrile (CID 9311086) is 2-(4-formyl-2-nitrophenoxy)benzonitrile.
What is the SMILES notation for 2-(4-formyl-2-nitrophenoxy)benzonitrile?
The canonical SMILES for 2-(4-formyl-2-nitrophenoxy)benzonitrile is N#Cc1ccccc1Oc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-formyl-2-nitrophenoxy)benzonitrile?
The InChIKey is FIPNYLKPPZMYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O4/c15-8-11-3-1-2-4-13(11)20-14-6-5-10(9-17)7-12(14)16(18)19/h1-7,9H.
What are the key properties of 2-(4-formyl-2-nitrophenoxy)benzonitrile?
2-(4-formyl-2-nitrophenoxy)benzonitrile has a molecular weight of 268.23 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyl-2-nitrophenoxy)benzonitrile is sourced from PubChem (CID 9311086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).