azane;3-methylbut-2-enoic acid

C5H11NO2 — CID 21422194

IUPACazane;3-methylbut-2-enoic acid
SMILESCC(C)=CC(=O)O.N
InChIInChI=1S/C5H8O2.H3N/c1-4(2)3-5(6)7;/h3H,1-2H3,(H,6,7);1H3
InChIKeyZGWFZRKVGZSYLF-UHFFFAOYSA-N
MW117.15 g/mol
LogP1.20
Rot. Bonds1

About azane;3-methylbut-2-enoic acid

azane;3-methylbut-2-enoic acid (PubChem CID 21422194) has the molecular formula C5H11NO2 and a molecular weight of 117.15 g/mol. Its IUPAC name is azane;3-methylbut-2-enoic acid.

Molecular Properties

Compound Nameazane;3-methylbut-2-enoic acid
PubChem CID21422194
Molecular FormulaC5H11NO2
Molecular Weight117.15 g/mol
Exact Mass117.08
IUPAC Nameazane;3-methylbut-2-enoic acid
SMILESCC(C)=CC(=O)O.N
InChIInChI=1S/C5H8O2.H3N/c1-4(2)3-5(6)7;/h3H,1-2H3,(H,6,7);1H3
InChIKeyZGWFZRKVGZSYLF-UHFFFAOYSA-N
XLogP1.20
TPSA72.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylbut-2-enoic acid;propan-2-one
CID 174970520
ethene;3-methylbut-2-enoic acid
CID 157400085
calcium;hydride;3-methylbut-2-enoic acid
CID 175564859
dihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid
CID 175383399
2-methylbut-2-enoic acid;3-methylbut-2-enoic acid
CID 158806773
3-methylbut-2-enoic acid;propane-1,2,3-triol
CID 161237614
butane-1,3-diol;3-methylbut-2-enoic acid
CID 157144589
CID 139242674
CID 139242674
(2Z,4E,6Z)-3,6-dimethylocta-2,4,6-trienedioic acid
CID 134855099
(2Z)-3-(methoxymethyl)-5-methylhexa-2,4-dienoic acid
CID 101175528
(Z)-3-chlorobut-2-enoic acid;gallane
CID 173230251
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810

Frequently Asked Questions

What is the IUPAC name of azane;3-methylbut-2-enoic acid?
The IUPAC name of azane;3-methylbut-2-enoic acid (CID 21422194) is azane;3-methylbut-2-enoic acid.
What is the SMILES notation for azane;3-methylbut-2-enoic acid?
The canonical SMILES for azane;3-methylbut-2-enoic acid is CC(C)=CC(=O)O.N.
What is the InChIKey of azane;3-methylbut-2-enoic acid?
The InChIKey is ZGWFZRKVGZSYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.H3N/c1-4(2)3-5(6)7;/h3H,1-2H3,(H,6,7);1H3.
What are the key properties of azane;3-methylbut-2-enoic acid?
azane;3-methylbut-2-enoic acid has a molecular weight of 117.15 g/mol, XLogP of 1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-methylbut-2-enoic acid is sourced from PubChem (CID 21422194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).