(E)-2-(4-methoxyphenyl)but-2-enedinitrile

C11H8N2O — CID 101444835

IUPAC(E)-2-(4-methoxyphenyl)but-2-enedinitrile
SMILESCOc1ccc(/C(C#N)=C\C#N)cc1
InChIInChI=1S/C11H8N2O/c1-14-11-4-2-9(3-5-11)10(8-13)6-7-12/h2-6H,1H3/b10-6-
InChIKeySKKOKOMEGRDZMU-POHAHGRESA-N
MW184.20 g/mol
LogP2.13
Rot. Bonds2

About (E)-2-(4-methoxyphenyl)but-2-enedinitrile

(E)-2-(4-methoxyphenyl)but-2-enedinitrile (PubChem CID 101444835) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is (E)-2-(4-methoxyphenyl)but-2-enedinitrile.

Molecular Properties

Compound Name(E)-2-(4-methoxyphenyl)but-2-enedinitrile
PubChem CID101444835
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name(E)-2-(4-methoxyphenyl)but-2-enedinitrile
SMILESCOc1ccc(/C(C#N)=C\C#N)cc1
InChIInChI=1S/C11H8N2O/c1-14-11-4-2-9(3-5-11)10(8-13)6-7-12/h2-6H,1H3/b10-6-
InChIKeySKKOKOMEGRDZMU-POHAHGRESA-N
XLogP2.13
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 52.13
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-methoxyphenyl)but-2-enedinitrile
CID 54310324
(Z)-2-(4-methoxyphenyl)-4-methylhex-2-enenitrile
CID 129095571
2-(4-bromophenyl)but-2-enedinitrile
CID 175198825
(Z)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 69166539
(E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile
CID 22302618
(E)-3-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanylprop-2-enenitrile
CID 141489908
3-(6-methoxynaphthalen-2-yl)but-2-enenitrile
CID 76913798
(3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
CID 102136285
2-(4-methoxyphenyl)-5-phenylpenta-2,4-dienenitrile
CID 3317052
diethyl 2-[[(Z)-2-cyano-2-(4-methoxyphenyl)ethenyl]amino]propanedioate
CID 101342097
(2E,4E)-5-(4-methoxyphenyl)-2-(4-methylphenyl)penta-2,4-dienenitrile
CID 6341462
(Z)-2-[4-[(Z)-1-cyano-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 6005345

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methoxyphenyl)but-2-enedinitrile?
The IUPAC name of (E)-2-(4-methoxyphenyl)but-2-enedinitrile (CID 101444835) is (E)-2-(4-methoxyphenyl)but-2-enedinitrile.
What is the SMILES notation for (E)-2-(4-methoxyphenyl)but-2-enedinitrile?
The canonical SMILES for (E)-2-(4-methoxyphenyl)but-2-enedinitrile is COc1ccc(/C(C#N)=C\C#N)cc1.
What is the InChIKey of (E)-2-(4-methoxyphenyl)but-2-enedinitrile?
The InChIKey is SKKOKOMEGRDZMU-POHAHGRESA-N. The full InChI is InChI=1S/C11H8N2O/c1-14-11-4-2-9(3-5-11)10(8-13)6-7-12/h2-6H,1H3/b10-6-.
What are the key properties of (E)-2-(4-methoxyphenyl)but-2-enedinitrile?
(E)-2-(4-methoxyphenyl)but-2-enedinitrile has a molecular weight of 184.20 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methoxyphenyl)but-2-enedinitrile is sourced from PubChem (CID 101444835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).