2-(3-formylphenoxy)-5-nitrobenzonitrile

C14H8N2O4 — CID 9281359

IUPAC2-(3-formylphenoxy)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(C=O)c1
InChIInChI=1S/C14H8N2O4/c15-8-11-7-12(16(18)19)4-5-14(11)20-13-3-1-2-10(6-13)9-17/h1-7,9H
InChIKeyYALPTOBJBTWXOU-UHFFFAOYSA-N
MW268.23 g/mol
LogP3.07
Rot. Bonds4

About 2-(3-formylphenoxy)-5-nitrobenzonitrile

2-(3-formylphenoxy)-5-nitrobenzonitrile (PubChem CID 9281359) has the molecular formula C14H8N2O4 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2-(3-formylphenoxy)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(3-formylphenoxy)-5-nitrobenzonitrile
PubChem CID9281359
Molecular FormulaC14H8N2O4
Molecular Weight268.23 g/mol
Exact Mass268.05
IUPAC Name2-(3-formylphenoxy)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(C=O)c1
InChIInChI=1S/C14H8N2O4/c15-8-11-7-12(16(18)19)4-5-14(11)20-13-3-1-2-10(6-13)9-17/h1-7,9H
InChIKeyYALPTOBJBTWXOU-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-chloro-4-(3-nitrophenoxy)benzaldehyde
CID 81151682
3-bromo-N-[[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide
CID 1001701
2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile
CID 514836
2-(4-anilinophenoxy)-5-nitrobenzonitrile
CID 18280891
2-[3-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile
CID 137069521
2-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile
CID 143108304
2-dibenzofuran-2-yloxy-5-nitrobenzonitrile
CID 4280555
2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
2-[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile
CID 137069529
CID 175409039
CID 175409039
2-(2-iodophenoxy)-5-nitrobenzonitrile
CID 47280369
2-(4-formyl-2-nitrophenoxy)benzonitrile
CID 9311086

Frequently Asked Questions

What is the IUPAC name of 2-(3-formylphenoxy)-5-nitrobenzonitrile?
The IUPAC name of 2-(3-formylphenoxy)-5-nitrobenzonitrile (CID 9281359) is 2-(3-formylphenoxy)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(3-formylphenoxy)-5-nitrobenzonitrile?
The canonical SMILES for 2-(3-formylphenoxy)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(C=O)c1.
What is the InChIKey of 2-(3-formylphenoxy)-5-nitrobenzonitrile?
The InChIKey is YALPTOBJBTWXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O4/c15-8-11-7-12(16(18)19)4-5-14(11)20-13-3-1-2-10(6-13)9-17/h1-7,9H.
What are the key properties of 2-(3-formylphenoxy)-5-nitrobenzonitrile?
2-(3-formylphenoxy)-5-nitrobenzonitrile 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-(3-formylphenoxy)-5-nitrobenzonitrile is sourced from PubChem (CID 9281359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).