butyl 2-cyanoprop-2-enoate

C8H11NO2 — CID 23087

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IUPACbutyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCCCC
InChIInChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3
InChIKeyJJJFUHOGVZWXNQ-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.41
Rot. Bonds4

About butyl 2-cyanoprop-2-enoate

butyl 2-cyanoprop-2-enoate (PubChem CID 23087) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is butyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Namebutyl 2-cyanoprop-2-enoate
PubChem CID23087
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Namebutyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCCCC
InChIInChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3
InChIKeyJJJFUHOGVZWXNQ-UHFFFAOYSA-N
XLogP1.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl cyanoacrylate
CID 81530
Methyl cyanoacrylate
CID 8711
Isobutyl 2-cyanoacrylate
CID 14046
Ethyl 2-cyano-3-ethoxyacrylate
CID 1715183
Ethoxyethyl 2-cyanoacrylate
CID 89125
2-Cyano-3-methyl-but-2-enoic acid ethyl ester
CID 136573
Ethyl ethoxymethylenecyanoacetate
CID 1550346
2-Propenoic acid, 2-cyano-3-ethoxy-, ethyl ester
CID 78943
2-Propenoic acid, 2-cyano-, propyl ester
CID 81081
Isopropyl cyanoacrylate
CID 82744
Methoxyethyl cyanoacrylate
CID 119721
Methyl 2-cyano-3-ethoxyacrylate
CID 3003991

Frequently Asked Questions

What is the IUPAC name of butyl 2-cyanoprop-2-enoate?
The IUPAC name of butyl 2-cyanoprop-2-enoate (CID 23087) is butyl 2-cyanoprop-2-enoate.
What is the SMILES notation for butyl 2-cyanoprop-2-enoate?
The canonical SMILES for butyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OCCCC.
What is the InChIKey of butyl 2-cyanoprop-2-enoate?
The InChIKey is JJJFUHOGVZWXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3.
What are the key properties of butyl 2-cyanoprop-2-enoate?
butyl 2-cyanoprop-2-enoate has a molecular weight of 153.18 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 23087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).