(E)-2-chloro-3-(4-methoxyphenyl)but-2-enenitrile

C11H10ClNO — CID 6425282

IUPAC(E)-2-chloro-3-(4-methoxyphenyl)but-2-enenitrile
SMILESCOc1ccc(/C(C)=C(/Cl)C#N)cc1
InChIInChI=1S/C11H10ClNO/c1-8(11(12)7-13)9-3-5-10(14-2)6-4-9/h3-6H,1-2H3/b11-8+
InChIKeyHJMPJHLGZBTTGK-DHZHZOJOSA-N
MW207.66 g/mol
LogP3.19
Rot. Bonds2

About (E)-2-chloro-3-(4-methoxyphenyl)but-2-enenitrile

(E)-2-chloro-3-(4-methoxyphenyl)but-2-enenitrile (PubChem CID 6425282) has the molecular formula C11H10ClNO and a molecular weight of 207.66 g/mol. Its IUPAC name is (E)-2-chloro-3-(4-methoxyphenyl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-chloro-3-(4-methoxyphenyl)but-2-enenitrile
PubChem CID6425282
Molecular FormulaC11H10ClNO
Molecular Weight207.66 g/mol
Exact Mass207.05
IUPAC Name(E)-2-chloro-3-(4-methoxyphenyl)but-2-enenitrile
SMILESCOc1ccc(/C(C)=C(/Cl)C#N)cc1
InChIInChI=1S/C11H10ClNO/c1-8(11(12)7-13)9-3-5-10(14-2)6-4-9/h3-6H,1-2H3/b11-8+
InChIKeyHJMPJHLGZBTTGK-DHZHZOJOSA-N
XLogP3.19
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-(4-methoxyphenyl)but-2-enamide
CID 5153465
(3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
CID 102136285
1-[(Z)-1-chloro-1-phenylprop-1-en-2-yl]-4-methoxybenzene
CID 15417407
4-[(E)-3-(4-methoxyphenyl)but-2-en-2-yl]phenol
CID 71251039
3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile
CID 54029927
3-chloro-3-(4-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 54258462
(E)-2-(4-methoxyphenyl)but-2-enedinitrile
CID 101444835
2-(4-methoxyphenyl)but-2-enedinitrile
CID 54310324
2-[2-chloro-1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile
CID 4167031
2-[1-(4-methoxyphenyl)propylidene]propanedinitrile
CID 82309101
1-[(E)-1-chloro-1-phenylselanylprop-1-en-2-yl]-4-methoxybenzene
CID 134920953
methyl 3-cyano-2-(4-methoxyphenyl)but-2-enoate
CID 91334689

Frequently Asked Questions

What is the IUPAC name of (E)-2-chloro-3-(4-methoxyphenyl)but-2-enenitrile?
The IUPAC name of (E)-2-chloro-3-(4-methoxyphenyl)but-2-enenitrile (CID 6425282) is (E)-2-chloro-3-(4-methoxyphenyl)but-2-enenitrile.
What is the SMILES notation for (E)-2-chloro-3-(4-methoxyphenyl)but-2-enenitrile?
The canonical SMILES for (E)-2-chloro-3-(4-methoxyphenyl)but-2-enenitrile is COc1ccc(/C(C)=C(/Cl)C#N)cc1.
What is the InChIKey of (E)-2-chloro-3-(4-methoxyphenyl)but-2-enenitrile?
The InChIKey is HJMPJHLGZBTTGK-DHZHZOJOSA-N. The full InChI is InChI=1S/C11H10ClNO/c1-8(11(12)7-13)9-3-5-10(14-2)6-4-9/h3-6H,1-2H3/b11-8+.
What are the key properties of (E)-2-chloro-3-(4-methoxyphenyl)but-2-enenitrile?
(E)-2-chloro-3-(4-methoxyphenyl)but-2-enenitrile has a molecular weight of 207.66 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-chloro-3-(4-methoxyphenyl)but-2-enenitrile is sourced from PubChem (CID 6425282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).