2-cyano-4-(2-methylprop-1-enylsilyl)but-2-enoic acid

C9H13NO2Si — CID 173380999

IUPAC2-cyano-4-(2-methylprop-1-enylsilyl)but-2-enoic acid
SMILESCC(C)=C[SiH2]CC=C(C#N)C(=O)O
InChIInChI=1S/C9H13NO2Si/c1-7(2)6-13-4-3-8(5-10)9(11)12/h3,6H,4,13H2,1-2H3,(H,11,12)
InChIKeyNFVPAMSDEQABET-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.03
Rot. Bonds4

About 2-cyano-4-(2-methylprop-1-enylsilyl)but-2-enoic acid

2-cyano-4-(2-methylprop-1-enylsilyl)but-2-enoic acid (PubChem CID 173380999) has the molecular formula C9H13NO2Si and a molecular weight of 195.29 g/mol. Its IUPAC name is 2-cyano-4-(2-methylprop-1-enylsilyl)but-2-enoic acid.

Molecular Properties

Compound Name2-cyano-4-(2-methylprop-1-enylsilyl)but-2-enoic acid
PubChem CID173380999
Molecular FormulaC9H13NO2Si
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name2-cyano-4-(2-methylprop-1-enylsilyl)but-2-enoic acid
SMILESCC(C)=C[SiH2]CC=C(C#N)C(=O)O
InChIInChI=1S/C9H13NO2Si/c1-7(2)6-13-4-3-8(5-10)9(11)12/h3,6H,4,13H2,1-2H3,(H,11,12)
InChIKeyNFVPAMSDEQABET-UHFFFAOYSA-N
XLogP1.03
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyanopent-2-enoic acid
CID 53421663
CID 139264803
CID 139264803
2-cyano-6-methylhept-2-enoic acid
CID 57060321
2-cyano-9-methyldec-2-enoic acid
CID 148548830
2-cyano-5,5,5-trifluoropent-2-enoic acid
CID 91416779
2-cyano-5-propoxypent-2-enoic acid
CID 90825047
(E)-2-cyano-3-hydroxyprop-2-enoic acid
CID 59895711
2-cyano-5-ethyloct-2-enoic acid
CID 154063775
2-cyano-5-propan-2-ylperoxypent-2-enoic acid
CID 150525876
(E)-2-acetylpent-2-enenitrile;ethane
CID 145095294
(E)-4-chloro-2-cyanohex-2-enoic acid
CID 87486472
(E)-2-cyano-5-fluoro-4,4-dimethylpent-2-enoic acid
CID 177321590

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-(2-methylprop-1-enylsilyl)but-2-enoic acid?
The IUPAC name of 2-cyano-4-(2-methylprop-1-enylsilyl)but-2-enoic acid (CID 173380999) is 2-cyano-4-(2-methylprop-1-enylsilyl)but-2-enoic acid.
What is the SMILES notation for 2-cyano-4-(2-methylprop-1-enylsilyl)but-2-enoic acid?
The canonical SMILES for 2-cyano-4-(2-methylprop-1-enylsilyl)but-2-enoic acid is CC(C)=C[SiH2]CC=C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-4-(2-methylprop-1-enylsilyl)but-2-enoic acid?
The InChIKey is NFVPAMSDEQABET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2Si/c1-7(2)6-13-4-3-8(5-10)9(11)12/h3,6H,4,13H2,1-2H3,(H,11,12).
What are the key properties of 2-cyano-4-(2-methylprop-1-enylsilyl)but-2-enoic acid?
2-cyano-4-(2-methylprop-1-enylsilyl)but-2-enoic acid has a molecular weight of 195.29 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-(2-methylprop-1-enylsilyl)but-2-enoic acid is sourced from PubChem (CID 173380999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).