methyl (E)-2-chloro-3-cyanoprop-2-enoate

C5H4ClNO2 — CID 82253996

IUPACmethyl (E)-2-chloro-3-cyanoprop-2-enoate
SMILESCOC(=O)/C(Cl)=C\C#N
InChIInChI=1S/C5H4ClNO2/c1-9-5(8)4(6)2-3-7/h2H,1H3/b4-2+
InChIKeyKPMRMWAZXCEXAB-DUXPYHPUSA-N
MW145.55 g/mol
LogP0.81
Rot. Bonds1

About methyl (E)-2-chloro-3-cyanoprop-2-enoate

methyl (E)-2-chloro-3-cyanoprop-2-enoate (PubChem CID 82253996) has the molecular formula C5H4ClNO2 and a molecular weight of 145.55 g/mol. Its IUPAC name is methyl (E)-2-chloro-3-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-chloro-3-cyanoprop-2-enoate
PubChem CID82253996
Molecular FormulaC5H4ClNO2
Molecular Weight145.55 g/mol
Exact Mass144.99
IUPAC Namemethyl (E)-2-chloro-3-cyanoprop-2-enoate
SMILESCOC(=O)/C(Cl)=C\C#N
InChIInChI=1S/C5H4ClNO2/c1-9-5(8)4(6)2-3-7/h2H,1H3/b4-2+
InChIKeyKPMRMWAZXCEXAB-DUXPYHPUSA-N
XLogP0.81
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.55
LogP ≤ 50.81
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

dimethyl 2-chlorobut-2-enedioate
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trimethyl 2-chloroethene-1,1,2-tricarboxylate
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dimethyl oxalate
CID 11120
methyl 3-cyano-2-cyclohexylprop-2-enoate
CID 69231273
3,3-dichloroprop-2-enenitrile
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methyl (Z)-3-amino-2-cyanoprop-2-enoate
CID 102484280
dimethyl oxalate;hydrochloride
CID 172754902
methyl 5-cyano-2-methylidenepent-4-enoate
CID 54328046
1-cyanoprop-1-en-2-yl acetate
CID 71379266
methyl 2-oxopropanoate;hydrate
CID 172759960

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-chloro-3-cyanoprop-2-enoate?
The IUPAC name of methyl (E)-2-chloro-3-cyanoprop-2-enoate (CID 82253996) is methyl (E)-2-chloro-3-cyanoprop-2-enoate.
What is the SMILES notation for methyl (E)-2-chloro-3-cyanoprop-2-enoate?
The canonical SMILES for methyl (E)-2-chloro-3-cyanoprop-2-enoate is COC(=O)/C(Cl)=C\C#N.
What is the InChIKey of methyl (E)-2-chloro-3-cyanoprop-2-enoate?
The InChIKey is KPMRMWAZXCEXAB-DUXPYHPUSA-N. The full InChI is InChI=1S/C5H4ClNO2/c1-9-5(8)4(6)2-3-7/h2H,1H3/b4-2+.
What are the key properties of methyl (E)-2-chloro-3-cyanoprop-2-enoate?
methyl (E)-2-chloro-3-cyanoprop-2-enoate has a molecular weight of 145.55 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-chloro-3-cyanoprop-2-enoate is sourced from PubChem (CID 82253996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).