methyl 4-cyanobut-3-enoate

C6H7NO2 — CID 70503056

IUPACmethyl 4-cyanobut-3-enoate
SMILESCOC(=O)CC=CC#N
InChIInChI=1S/C6H7NO2/c1-9-6(8)4-2-3-5-7/h2-3H,4H2,1H3
InChIKeyGBFAWZVRQCFBRW-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.63
Rot. Bonds2

About methyl 4-cyanobut-3-enoate

methyl 4-cyanobut-3-enoate (PubChem CID 70503056) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is methyl 4-cyanobut-3-enoate.

Molecular Properties

Compound Namemethyl 4-cyanobut-3-enoate
PubChem CID70503056
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Namemethyl 4-cyanobut-3-enoate
SMILESCOC(=O)CC=CC#N
InChIInChI=1S/C6H7NO2/c1-9-6(8)4-2-3-5-7/h2-3H,4H2,1H3
InChIKeyGBFAWZVRQCFBRW-UHFFFAOYSA-N
XLogP0.63
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.63
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

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methyl (Z)-5-methylhex-3-enoate
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methyl 4-[4-(cyanomethyl)phenyl]but-3-enoate
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methyl (3Z,6Z,9Z)-dodeca-3,6,9-trienoate
CID 121274529
methyl 6-bromohex-3-enoate
CID 54416291
methyl (3Z,6Z,9Z)-11-hydroxyundeca-3,6,9-trienoate
CID 118240850
methyl (3E,7E)-undeca-3,7-dienoate
CID 102118339
ethyl (E)-5-cyanopent-4-enoate
CID 14041139

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyanobut-3-enoate?
The IUPAC name of methyl 4-cyanobut-3-enoate (CID 70503056) is methyl 4-cyanobut-3-enoate.
What is the SMILES notation for methyl 4-cyanobut-3-enoate?
The canonical SMILES for methyl 4-cyanobut-3-enoate is COC(=O)CC=CC#N.
What is the InChIKey of methyl 4-cyanobut-3-enoate?
The InChIKey is GBFAWZVRQCFBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c1-9-6(8)4-2-3-5-7/h2-3H,4H2,1H3.
What are the key properties of methyl 4-cyanobut-3-enoate?
methyl 4-cyanobut-3-enoate has a molecular weight of 125.13 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyanobut-3-enoate is sourced from PubChem (CID 70503056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).