buta-2,3-dienenitrile;2-methylprop-2-enoic acid

C8H9NO2 — CID 87458863

IUPACbuta-2,3-dienenitrile;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C=CC#N
InChIInChI=1S/C4H3N.C4H6O2/c1-2-3-4-5;1-3(2)4(5)6/h3H,1H2;1H2,2H3,(H,5,6)
InChIKeyVDMLLJYWHBWPIJ-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.50
Rot. Bonds1

About buta-2,3-dienenitrile;2-methylprop-2-enoic acid

buta-2,3-dienenitrile;2-methylprop-2-enoic acid (PubChem CID 87458863) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is buta-2,3-dienenitrile;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namebuta-2,3-dienenitrile;2-methylprop-2-enoic acid
PubChem CID87458863
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Namebuta-2,3-dienenitrile;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C=CC#N
InChIInChI=1S/C4H3N.C4H6O2/c1-2-3-4-5;1-3(2)4(5)6/h3H,1H2;1H2,2H3,(H,5,6)
InChIKeyVDMLLJYWHBWPIJ-UHFFFAOYSA-N
XLogP1.50
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.50
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'}

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Related Compounds

chromium;bis(2-methylprop-2-enoic acid);hydrate
CID 165107719
ethene;bis(2-methylprop-2-enoic acid)
CID 158500428
CID 131883821
CID 131883821
tris(2-methylprop-2-enoic acid);yttrium
CID 121233543
acetic acid;2-methylprop-2-enoic acid
CID 21426946
ethane;bis(2-methylprop-2-enoic acid)
CID 87619293
2-Propenoic acid,2-methyl-, aluminum salt (3:1)
CID 87069865
tris(2-methylprop-2-enoic acid);zirconium
CID 175448767
λ2-plumbane;2-methylprop-2-enoic acid
CID 173012443
2-methylprop-2-enoic acid;tris(prop-1-ene)
CID 160578185
methanol;2-methylprop-2-enoic acid;propan-2-one
CID 174711674
dilithium;hydride;2-methylprop-2-enoic acid
CID 174560536

Frequently Asked Questions

What is the IUPAC name of buta-2,3-dienenitrile;2-methylprop-2-enoic acid?
The IUPAC name of buta-2,3-dienenitrile;2-methylprop-2-enoic acid (CID 87458863) is buta-2,3-dienenitrile;2-methylprop-2-enoic acid.
What is the SMILES notation for buta-2,3-dienenitrile;2-methylprop-2-enoic acid?
The canonical SMILES for buta-2,3-dienenitrile;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C=CC#N.
What is the InChIKey of buta-2,3-dienenitrile;2-methylprop-2-enoic acid?
The InChIKey is VDMLLJYWHBWPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N.C4H6O2/c1-2-3-4-5;1-3(2)4(5)6/h3H,1H2;1H2,2H3,(H,5,6).
What are the key properties of buta-2,3-dienenitrile;2-methylprop-2-enoic acid?
buta-2,3-dienenitrile;2-methylprop-2-enoic acid has a molecular weight of 151.16 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-2,3-dienenitrile;2-methylprop-2-enoic acid is sourced from PubChem (CID 87458863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).