but-2-enoic acid;2-ethenyl-3-methylpenta-2,4-dienenitrile

C12H15NO2 — CID 157132961

IUPACbut-2-enoic acid;2-ethenyl-3-methylpenta-2,4-dienenitrile
SMILESC=CC(C)=C(C#N)C=C.CC=CC(=O)O
InChIInChI=1S/C8H9N.C4H6O2/c1-4-7(3)8(5-2)6-9;1-2-3-4(5)6/h4-5H,1-2H2,3H3;2-3H,1H3,(H,5,6)
InChIKeyAJHCJWRHTIBJKJ-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.85
Rot. Bonds3

About but-2-enoic acid;2-ethenyl-3-methylpenta-2,4-dienenitrile

but-2-enoic acid;2-ethenyl-3-methylpenta-2,4-dienenitrile (PubChem CID 157132961) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is but-2-enoic acid;2-ethenyl-3-methylpenta-2,4-dienenitrile.

Molecular Properties

Compound Namebut-2-enoic acid;2-ethenyl-3-methylpenta-2,4-dienenitrile
PubChem CID157132961
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namebut-2-enoic acid;2-ethenyl-3-methylpenta-2,4-dienenitrile
SMILESC=CC(C)=C(C#N)C=C.CC=CC(=O)O
InChIInChI=1S/C8H9N.C4H6O2/c1-4-7(3)8(5-2)6-9;1-2-3-4(5)6/h4-5H,1-2H2,3H3;2-3H,1H3,(H,5,6)
InChIKeyAJHCJWRHTIBJKJ-UHFFFAOYSA-N
XLogP2.85
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4Z)-2-ethenyl-3-fluorohexa-2,4-dienenitrile
CID 143717901
but-2-enoic acid;phosphane;hydrate
CID 161337391
(E)-but-2-enoic acid
CID 637090
(2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienenitrile
CID 142139467
(Z)-but-2-enoic acid;yttrium
CID 58782397
(Z)-but-2-ene;(Z)-but-2-enoic acid
CID 158994925
(Z)-but-2-enoic acid;2-methylprop-2-enoic acid
CID 87787293
but-2-enoic acid;2-methylidenebut-3-enoic acid
CID 174401029
barium(2+);but-2-enoic acid;hydride
CID 173455030
(2Z,4Z)-3-(chloromethyl)-2-ethenylhexa-2,4-dienenitrile
CID 163485118
(3E,5Z)-3-methylhepta-1,3,5-trien-4-ol
CID 89289034
buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid
CID 157263560

Frequently Asked Questions

What is the IUPAC name of but-2-enoic acid;2-ethenyl-3-methylpenta-2,4-dienenitrile?
The IUPAC name of but-2-enoic acid;2-ethenyl-3-methylpenta-2,4-dienenitrile (CID 157132961) is but-2-enoic acid;2-ethenyl-3-methylpenta-2,4-dienenitrile.
What is the SMILES notation for but-2-enoic acid;2-ethenyl-3-methylpenta-2,4-dienenitrile?
The canonical SMILES for but-2-enoic acid;2-ethenyl-3-methylpenta-2,4-dienenitrile is C=CC(C)=C(C#N)C=C.CC=CC(=O)O.
What is the InChIKey of but-2-enoic acid;2-ethenyl-3-methylpenta-2,4-dienenitrile?
The InChIKey is AJHCJWRHTIBJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N.C4H6O2/c1-4-7(3)8(5-2)6-9;1-2-3-4(5)6/h4-5H,1-2H2,3H3;2-3H,1H3,(H,5,6).
What are the key properties of but-2-enoic acid;2-ethenyl-3-methylpenta-2,4-dienenitrile?
but-2-enoic acid;2-ethenyl-3-methylpenta-2,4-dienenitrile has a molecular weight of 205.26 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enoic acid;2-ethenyl-3-methylpenta-2,4-dienenitrile is sourced from PubChem (CID 157132961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).