3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile

C15H10N2O5 — CID 133477959

IUPAC3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile
SMILESCOc1ccc(C=O)cc1Oc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H10N2O5/c1-21-13-5-3-11(9-18)7-15(13)22-14-6-10(8-16)2-4-12(14)17(19)20/h2-7,9H,1H3
InChIKeyQVKFWTHJYRXJDI-UHFFFAOYSA-N
MW298.25 g/mol
LogP3.08
Rot. Bonds5

About 3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile

3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile (PubChem CID 133477959) has the molecular formula C15H10N2O5 and a molecular weight of 298.25 g/mol. Its IUPAC name is 3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile
PubChem CID133477959
Molecular FormulaC15H10N2O5
Molecular Weight298.25 g/mol
Exact Mass298.06
IUPAC Name3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile
SMILESCOc1ccc(C=O)cc1Oc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H10N2O5/c1-21-13-5-3-11(9-18)7-15(13)22-14-6-10(8-16)2-4-12(14)17(19)20/h2-7,9H,1H3
InChIKeyQVKFWTHJYRXJDI-UHFFFAOYSA-N
XLogP3.08
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
3-(2-bromo-4-methoxyphenoxy)-4-nitrobenzonitrile
CID 104713265
4-(4-formyl-2-nitrophenoxy)benzonitrile
CID 27815691
4-methoxy-3-nitrobenzaldehyde
CID 700608
3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile
CID 133477922
3-bromo-4-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 82785694
4-nitro-3-(4-nitrophenoxy)benzaldehyde
CID 133447393
3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile
CID 133477901
2-(4-formyl-2-nitrophenoxy)benzonitrile
CID 9311086
3-(3-iodophenoxy)-4-nitrobenzonitrile
CID 104713247
4-(2-chloro-4-nitrophenoxy)-3-methoxybenzonitrile
CID 9195338
4-(3-fluoro-5-formylphenoxy)-3-nitrobenzonitrile
CID 104881318

Frequently Asked Questions

What is the IUPAC name of 3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile?
The IUPAC name of 3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile (CID 133477959) is 3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile.
What is the SMILES notation for 3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile?
The canonical SMILES for 3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile is COc1ccc(C=O)cc1Oc1cc(C#N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile?
The InChIKey is QVKFWTHJYRXJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O5/c1-21-13-5-3-11(9-18)7-15(13)22-14-6-10(8-16)2-4-12(14)17(19)20/h2-7,9H,1H3.
What are the key properties of 3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile?
3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile has a molecular weight of 298.25 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile is sourced from PubChem (CID 133477959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).