2-(2,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile

C14H12N4O2 — CID 54095535

IUPAC2-(2,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile
SMILESCOc1ccc(/N=C(\CC#N)C(C#N)C#N)c(OC)c1
InChIInChI=1S/C14H12N4O2/c1-19-11-3-4-13(14(7-11)20-2)18-12(5-6-15)10(8-16)9-17/h3-4,7,10H,5H2,1-2H3/b18-12+
InChIKeyMWVLRKOFZHUCMH-LDADJPATSA-N
MW268.28 g/mol
LogP2.35
Rot. Bonds5

About 2-(2,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile

2-(2,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile (PubChem CID 54095535) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile
PubChem CID54095535
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name2-(2,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile
SMILESCOc1ccc(/N=C(\CC#N)C(C#N)C#N)c(OC)c1
InChIInChI=1S/C14H12N4O2/c1-19-11-3-4-13(14(7-11)20-2)18-12(5-6-15)10(8-16)9-17/h3-4,7,10H,5H2,1-2H3/b18-12+
InChIKeyMWVLRKOFZHUCMH-LDADJPATSA-N
XLogP2.35
TPSA102.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile
CID 54284275
3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile
CID 5163746
N-(2,4-dimethoxyphenyl)-1-[6-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 101225444
3-(2,4-dimethoxyphenyl)sulfanylpropanenitrile
CID 117033972
2-[5-methoxy-2-(methyldiazenyl)phenoxy]ethanol
CID 126620970
2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 18406989
2-(2-hydroxy-4-methoxyphenoxy)acetonitrile
CID 130057675
N-(2,4-dimethoxyphenyl)-3-trimethylsilylprop-2-yn-1-imine
CID 54067366
N-(cyanomethyl)-2-(2,4-dimethoxyphenyl)acetamide
CID 96660716
2-[(2,5-dimethoxyphenyl)methyl]-3-hydroxypropanenitrile
CID 82350267
2-[(2,4-dimethoxyphenyl)diazenyl]-2-quinolin-2-ylacetonitrile
CID 123852962
3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid
CID 82129347

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile?
The IUPAC name of 2-(2,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile (CID 54095535) is 2-(2,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile is COc1ccc(/N=C(\CC#N)C(C#N)C#N)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile?
The InChIKey is MWVLRKOFZHUCMH-LDADJPATSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-19-11-3-4-13(14(7-11)20-2)18-12(5-6-15)10(8-16)9-17/h3-4,7,10H,5H2,1-2H3/b18-12+.
What are the key properties of 2-(2,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile?
2-(2,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile has a molecular weight of 268.28 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)iminopropane-1,1,3-tricarbonitrile is sourced from PubChem (CID 54095535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).