(E)-3,4-dichloro-2-methoxy-2-phenylbut-3-enenitrile

C11H9Cl2NO — CID 102316795

IUPAC(E)-3,4-dichloro-2-methoxy-2-phenylbut-3-enenitrile
SMILESCOC(C#N)(/C(Cl)=C\Cl)c1ccccc1
InChIInChI=1S/C11H9Cl2NO/c1-15-11(8-14,10(13)7-12)9-5-3-2-4-6-9/h2-7H,1H3/b10-7+
InChIKeyRWFCPWWDUANQLI-JXMROGBWSA-N
MW242.11 g/mol
LogP3.37
Rot. Bonds3

About (E)-3,4-dichloro-2-methoxy-2-phenylbut-3-enenitrile

(E)-3,4-dichloro-2-methoxy-2-phenylbut-3-enenitrile (PubChem CID 102316795) has the molecular formula C11H9Cl2NO and a molecular weight of 242.11 g/mol. Its IUPAC name is (E)-3,4-dichloro-2-methoxy-2-phenylbut-3-enenitrile.

Molecular Properties

Compound Name(E)-3,4-dichloro-2-methoxy-2-phenylbut-3-enenitrile
PubChem CID102316795
Molecular FormulaC11H9Cl2NO
Molecular Weight242.11 g/mol
Exact Mass241.01
IUPAC Name(E)-3,4-dichloro-2-methoxy-2-phenylbut-3-enenitrile
SMILESCOC(C#N)(/C(Cl)=C\Cl)c1ccccc1
InChIInChI=1S/C11H9Cl2NO/c1-15-11(8-14,10(13)7-12)9-5-3-2-4-6-9/h2-7H,1H3/b10-7+
InChIKeyRWFCPWWDUANQLI-JXMROGBWSA-N
XLogP3.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.11
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-3,4-dichloro-2-methyl-2-phenylsulfanylbut-3-enenitrile
CID 102316796
2-cyano-2-phenoxy-2-phenylacetic acid
CID 66769789
methyl (2R)-2-cyano-2-phenyl-2-trimethylsilyloxyacetate
CID 45379026
(2R)-2-(4-methoxyphenyl)-3-methyl-2-phenylbutanenitrile
CID 134956914
(1-methoxy-1-phenylbut-3-enyl)benzene;hydrate
CID 67237772
(E)-3,4-dichloro-2-(dimethylamino)-1,2-diphenylbut-3-en-1-one
CID 134907419
(1S)-1-methoxy-1-phenylethanol
CID 141414609
anisole;cyanic acid
CID 174663500
phenyl 2-cyano-2-methoxypropanoate
CID 139826824
2-(4-methoxyphenyl)-2-phenylpropanenitrile
CID 175950796
4,4-dimethoxy-4-phenylbutanenitrile
CID 13065938
Se-methyl 2-cyano-2-phenylpropaneselenoate
CID 15778728

Frequently Asked Questions

What is the IUPAC name of (E)-3,4-dichloro-2-methoxy-2-phenylbut-3-enenitrile?
The IUPAC name of (E)-3,4-dichloro-2-methoxy-2-phenylbut-3-enenitrile (CID 102316795) is (E)-3,4-dichloro-2-methoxy-2-phenylbut-3-enenitrile.
What is the SMILES notation for (E)-3,4-dichloro-2-methoxy-2-phenylbut-3-enenitrile?
The canonical SMILES for (E)-3,4-dichloro-2-methoxy-2-phenylbut-3-enenitrile is COC(C#N)(/C(Cl)=C\Cl)c1ccccc1.
What is the InChIKey of (E)-3,4-dichloro-2-methoxy-2-phenylbut-3-enenitrile?
The InChIKey is RWFCPWWDUANQLI-JXMROGBWSA-N. The full InChI is InChI=1S/C11H9Cl2NO/c1-15-11(8-14,10(13)7-12)9-5-3-2-4-6-9/h2-7H,1H3/b10-7+.
What are the key properties of (E)-3,4-dichloro-2-methoxy-2-phenylbut-3-enenitrile?
(E)-3,4-dichloro-2-methoxy-2-phenylbut-3-enenitrile has a molecular weight of 242.11 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,4-dichloro-2-methoxy-2-phenylbut-3-enenitrile is sourced from PubChem (CID 102316795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).