2-[4-(4-methoxy-3,5-dimethylphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile

C19H16N2O — CID 15326422

IUPAC2-[4-(4-methoxy-3,5-dimethylphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile
SMILESCOc1c(C)cc(C2=CC=CC(=C(C#N)C#N)C=C2)cc1C
InChIInChI=1S/C19H16N2O/c1-13-9-17(10-14(2)19(13)22-3)15-5-4-6-16(8-7-15)18(11-20)12-21/h4-10H,1-3H3
InChIKeyMHJZODJJXYDTAM-UHFFFAOYSA-N
MW288.35 g/mol
LogP4.17
Rot. Bonds2

About 2-[4-(4-methoxy-3,5-dimethylphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile

2-[4-(4-methoxy-3,5-dimethylphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile (PubChem CID 15326422) has the molecular formula C19H16N2O and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[4-(4-methoxy-3,5-dimethylphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-(4-methoxy-3,5-dimethylphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile
PubChem CID15326422
Molecular FormulaC19H16N2O
Molecular Weight288.35 g/mol
Exact Mass288.13
IUPAC Name2-[4-(4-methoxy-3,5-dimethylphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile
SMILESCOc1c(C)cc(C2=CC=CC(=C(C#N)C#N)C=C2)cc1C
InChIInChI=1S/C19H16N2O/c1-13-9-17(10-14(2)19(13)22-3)15-5-4-6-16(8-7-15)18(11-20)12-21/h4-10H,1-3H3
InChIKeyMHJZODJJXYDTAM-UHFFFAOYSA-N
XLogP4.17
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,5-ditert-butyl-4-methoxyphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile
CID 102428244
5-(4-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile
CID 116858956
4-methoxy-3,5-dimethylphenol
CID 643378
2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
CID 45091198
2-[(2Z,5Z)-4-bicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaenylidene]propanedinitrile
CID 102090566
ethane;2-methoxy-1,3,5-trimethylbenzene
CID 142174927
2-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115130700
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile
CID 84781042
2-(3-chloro-4-methoxy-5-methylphenyl)propanenitrile
CID 84781012
5-(4-methoxy-3,5-dimethylphenyl)dithiole-3-thione
CID 25002030
[4-(4-methoxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] acetate;[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] acetate
CID 164961586
3-chloro-4-methoxy-5-methylpyridine-2-carbonitrile
CID 155138707

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxy-3,5-dimethylphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[4-(4-methoxy-3,5-dimethylphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile (CID 15326422) is 2-[4-(4-methoxy-3,5-dimethylphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-(4-methoxy-3,5-dimethylphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-(4-methoxy-3,5-dimethylphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile is COc1c(C)cc(C2=CC=CC(=C(C#N)C#N)C=C2)cc1C.
What is the InChIKey of 2-[4-(4-methoxy-3,5-dimethylphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile?
The InChIKey is MHJZODJJXYDTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O/c1-13-9-17(10-14(2)19(13)22-3)15-5-4-6-16(8-7-15)18(11-20)12-21/h4-10H,1-3H3.
What are the key properties of 2-[4-(4-methoxy-3,5-dimethylphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile?
2-[4-(4-methoxy-3,5-dimethylphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile has a molecular weight of 288.35 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxy-3,5-dimethylphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile is sourced from PubChem (CID 15326422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).