methyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate

C12H10ClNO2 — CID 13294495

IUPACmethyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate
SMILESCOC(=O)/C(C#N)=C(\C)c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClNO2/c1-8(11(7-14)12(15)16-2)9-3-5-10(13)6-4-9/h3-6H,1-2H3/b11-8+
InChIKeyFGDVSFUJOCBXQU-DHZHZOJOSA-N
MW235.67 g/mol
LogP2.81
Rot. Bonds2

About methyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate

methyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate (PubChem CID 13294495) has the molecular formula C12H10ClNO2 and a molecular weight of 235.67 g/mol. Its IUPAC name is methyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate
PubChem CID13294495
Molecular FormulaC12H10ClNO2
Molecular Weight235.67 g/mol
Exact Mass235.04
IUPAC Namemethyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate
SMILESCOC(=O)/C(C#N)=C(\C)c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClNO2/c1-8(11(7-14)12(15)16-2)9-3-5-10(13)6-4-9/h3-6H,1-2H3/b11-8+
InChIKeyFGDVSFUJOCBXQU-DHZHZOJOSA-N
XLogP2.81
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-(3-chlorophenyl)-2-cyano-3-methoxyprop-2-enoate
CID 12935021
1-[4-(hydroxymethyl)phenyl]ethanone;methane;methyl (E)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl (Z)-2-cyano-3-[4-(hydroxymethyl)phenyl]but-2-enoate;methyl 2-isocyanoacetate
CID 157187134
ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54746652
2-cyano-3-(4-methoxyphenyl)but-2-enamide
CID 5153465
methyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 12935020
(E)-2-(4-chlorobenzoyl)-3-(cyclopropylamino)but-2-enenitrile
CID 22138583
(E)-3-(4-chlorophenyl)-2-trimethylsilylbut-2-enenitrile
CID 102401966
4-chloro-N-(1-cyano-2-methylprop-1-enyl)benzamide
CID 110192763
N-[(E)-1-(4-chlorophenyl)-2-cyanoethenyl]acetamide
CID 121221706
methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate
CID 45047648
propan-2-yl (E)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate
CID 840757
ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate
CID 13074372

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate?
The IUPAC name of methyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate (CID 13294495) is methyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate?
The canonical SMILES for methyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate is COC(=O)/C(C#N)=C(\C)c1ccc(Cl)cc1.
What is the InChIKey of methyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate?
The InChIKey is FGDVSFUJOCBXQU-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H10ClNO2/c1-8(11(7-14)12(15)16-2)9-3-5-10(13)6-4-9/h3-6H,1-2H3/b11-8+.
What are the key properties of methyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate?
methyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate has a molecular weight of 235.67 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate is sourced from PubChem (CID 13294495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).