2-methylidenebut-3-enoic acid;prop-2-enenitrile

C8H9NO2 — CID 141291024

IUPAC2-methylidenebut-3-enoic acid;prop-2-enenitrile
SMILESC=CC#N.C=CC(=C)C(=O)O
InChIInChI=1S/C5H6O2.C3H3N/c1-3-4(2)5(6)7;1-2-3-4/h3H,1-2H2,(H,6,7);2H,1H2
InChIKeyQJPKGCAVJFWVSK-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.51
Rot. Bonds2

About 2-methylidenebut-3-enoic acid;prop-2-enenitrile

2-methylidenebut-3-enoic acid;prop-2-enenitrile (PubChem CID 141291024) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 2-methylidenebut-3-enoic acid;prop-2-enenitrile.

Molecular Properties

Compound Name2-methylidenebut-3-enoic acid;prop-2-enenitrile
PubChem CID141291024
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name2-methylidenebut-3-enoic acid;prop-2-enenitrile
SMILESC=CC#N.C=CC(=C)C(=O)O
InChIInChI=1S/C5H6O2.C3H3N/c1-3-4(2)5(6)7;1-2-3-4/h3H,1-2H2,(H,6,7);2H,1H2
InChIKeyQJPKGCAVJFWVSK-UHFFFAOYSA-N
XLogP1.51
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.51
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

azane;2-methylidenebut-3-enoic acid
CID 88748987
acetic acid;prop-2-enenitrile
CID 87100572
acetic acid;buta-1,3-diene;prop-2-enenitrile
CID 160571246
2-methylbut-2-enoic acid;prop-2-enenitrile;prop-2-enoic acid
CID 173419486
prop-2-enenitrile;dihydrate
CID 175150408
but-2-enoic acid;2-methylidenebut-3-enoic acid
CID 174401029
1,1-dichloroethene;2-methylidenebutanedioic acid;prop-2-enenitrile
CID 22662599
2-hydroxyprop-2-enoic acid;bis(prop-2-enoic acid)
CID 87459377
methanol;prop-2-enenitrile
CID 19700097
2-methylbuta-1,3-diene;2-methylidenehexanoic acid;prop-2-enenitrile
CID 88505105
(3E)-penta-1,3-diene;prop-2-enenitrile;prop-2-enoic acid
CID 141247947
platinum;prop-2-enenitrile
CID 159226691

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebut-3-enoic acid;prop-2-enenitrile?
The IUPAC name of 2-methylidenebut-3-enoic acid;prop-2-enenitrile (CID 141291024) is 2-methylidenebut-3-enoic acid;prop-2-enenitrile.
What is the SMILES notation for 2-methylidenebut-3-enoic acid;prop-2-enenitrile?
The canonical SMILES for 2-methylidenebut-3-enoic acid;prop-2-enenitrile is C=CC#N.C=CC(=C)C(=O)O.
What is the InChIKey of 2-methylidenebut-3-enoic acid;prop-2-enenitrile?
The InChIKey is QJPKGCAVJFWVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2.C3H3N/c1-3-4(2)5(6)7;1-2-3-4/h3H,1-2H2,(H,6,7);2H,1H2.
What are the key properties of 2-methylidenebut-3-enoic acid;prop-2-enenitrile?
2-methylidenebut-3-enoic acid;prop-2-enenitrile has a molecular weight of 151.16 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebut-3-enoic acid;prop-2-enenitrile is sourced from PubChem (CID 141291024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).