buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid

C11H15NO2 — CID 157263560

IUPACbuta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid
SMILESC=C(C)C#N.C=CC(=O)O.C=CC=C
InChIInChI=1S/C4H5N.C4H6.C3H4O2/c1-4(2)3-5;1-3-4-2;1-2-3(4)5/h1H2,2H3;3-4H,1-2H2;2H,1H2,(H,4,5)
InChIKeyAXSWLIPIEWEGGH-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.70
Rot. Bonds2

About buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid

buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid (PubChem CID 157263560) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid.

Molecular Properties

Compound Namebuta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid
PubChem CID157263560
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Namebuta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid
SMILESC=C(C)C#N.C=CC(=O)O.C=CC=C
InChIInChI=1S/C4H5N.C4H6.C3H4O2/c1-4(2)3-5;1-3-4-2;1-2-3(4)5/h1H2,2H3;3-4H,1-2H2;2H,1H2,(H,4,5)
InChIKeyAXSWLIPIEWEGGH-UHFFFAOYSA-N
XLogP2.70
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.70
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

buta-1,3-diene;2-methylbuta-1,3-diene;2-methylprop-2-enenitrile
CID 174444514
prop-2-enoic acid;hexahydrate
CID 172682107
acetic acid;buta-1,3-diene;prop-2-enenitrile
CID 160571246
disodium;buta-1,3-diene;hydride;prop-2-enoic acid
CID 173032762
sodium;buta-1,3-diene;hydride;prop-2-enoic acid
CID 173229476
ethene;prop-2-enoic acid;hydrate
CID 174424399
methanol;prop-2-enoic acid
CID 159043362
ethane;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173217491
2-methylprop-2-enoic acid;propan-2-one;prop-2-enoic acid
CID 174363133
buta-1,3-diene;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 121332885
butyl prop-2-enoate;2-methylprop-2-enenitrile
CID 87899645
2-methylprop-2-enoic acid;prop-2-enoic acid;silylsilane
CID 173358641

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid?
The IUPAC name of buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid (CID 157263560) is buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid.
What is the SMILES notation for buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid?
The canonical SMILES for buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid is C=C(C)C#N.C=CC(=O)O.C=CC=C.
What is the InChIKey of buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid?
The InChIKey is AXSWLIPIEWEGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N.C4H6.C3H4O2/c1-4(2)3-5;1-3-4-2;1-2-3(4)5/h1H2,2H3;3-4H,1-2H2;2H,1H2,(H,4,5).
What are the key properties of buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid?
buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid has a molecular weight of 193.25 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid is sourced from PubChem (CID 157263560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).