4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile

C16H10N2O3 — CID 16762075

IUPAC4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile
SMILESCOc1cc(C=O)ccc1Oc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C16H10N2O3/c1-20-16-6-11(10-19)2-5-15(16)21-14-4-3-12(8-17)13(7-14)9-18/h2-7,10H,1H3
InChIKeyVJMLEJMWXLPTSA-UHFFFAOYSA-N
MW278.27 g/mol
LogP3.04
Rot. Bonds4

About 4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile

4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile (PubChem CID 16762075) has the molecular formula C16H10N2O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile
PubChem CID16762075
Molecular FormulaC16H10N2O3
Molecular Weight278.27 g/mol
Exact Mass278.07
IUPAC Name4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile
SMILESCOc1cc(C=O)ccc1Oc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C16H10N2O3/c1-20-16-6-11(10-19)2-5-15(16)21-14-4-3-12(8-17)13(7-14)9-18/h2-7,10H,1H3
InChIKeyVJMLEJMWXLPTSA-UHFFFAOYSA-N
XLogP3.04
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzene-1,2-dicarbonitrile
CID 51051232
2-(4-bromophenoxy)-5-formylbenzonitrile
CID 114063339
4-(2,4-dimethoxyphenoxy)benzaldehyde
CID 118874779
5-formyl-2-(3,4,5-trifluorophenoxy)benzonitrile
CID 86724189
4-(3-chlorophenoxy)-3-methoxybenzaldehyde
CID 141471481
5-formyl-2-hydroxy-3-methoxybenzonitrile
CID 18359065
2-(3-fluoro-4-isocyanophenoxy)-5-formylbenzonitrile
CID 123808636
2-[3-chloro-4-(trifluoromethyl)phenoxy]-5-formylbenzonitrile
CID 87170517
2-(4-formylphenoxy)benzene-1,4-dicarbonitrile
CID 175192999
2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxybenzonitrile
CID 67803258
2-(2,5-dimethylphenoxy)-5-formylbenzonitrile
CID 114063341
4-(2-ethoxy-4-formylphenoxy)-3-methoxybenzaldehyde
CID 174408807

Frequently Asked Questions

What is the IUPAC name of 4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile (CID 16762075) is 4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile is COc1cc(C=O)ccc1Oc1ccc(C#N)c(C#N)c1.
What is the InChIKey of 4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is VJMLEJMWXLPTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O3/c1-20-16-6-11(10-19)2-5-15(16)21-14-4-3-12(8-17)13(7-14)9-18/h2-7,10H,1H3.
What are the key properties of 4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile?
4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 278.27 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 16762075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).