azane;2-methylidenebut-3-enoic acid

C5H9NO2 — CID 88748987

IUPACazane;2-methylidenebut-3-enoic acid
SMILESC=CC(=C)C(=O)O.N
InChIInChI=1S/C5H6O2.H3N/c1-3-4(2)5(6)7;/h3H,1-2H2,(H,6,7);1H3
InChIKeyAULMCUPVAHDJKS-UHFFFAOYSA-N
MW115.13 g/mol
LogP0.98
Rot. Bonds2

About azane;2-methylidenebut-3-enoic acid

azane;2-methylidenebut-3-enoic acid (PubChem CID 88748987) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is azane;2-methylidenebut-3-enoic acid.

Molecular Properties

Compound Nameazane;2-methylidenebut-3-enoic acid
PubChem CID88748987
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Nameazane;2-methylidenebut-3-enoic acid
SMILESC=CC(=C)C(=O)O.N
InChIInChI=1S/C5H6O2.H3N/c1-3-4(2)5(6)7;/h3H,1-2H2,(H,6,7);1H3
InChIKeyAULMCUPVAHDJKS-UHFFFAOYSA-N
XLogP0.98
TPSA72.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Vinylacrylic acid
CID 6712980
Azanium;2-methylprop-2-enoic acid;prop-2-enoate
CID 22463637
Azane;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 139577459
But-1-ene;2-methylprop-2-enoic acid
CID 10057591
2-(Oxomethylidene)but-3-enoic acid
CID 14024773
(3E)-2-methylidenehexa-3,5-dienoic acid
CID 21225780
But-3-enoic acid;prop-2-enoic acid
CID 21806056
2-Methylidenehexa-3,5-dienoic acid
CID 53732797
2-Ethenylpenta-2,4-dienoic acid
CID 54111099
2-Methylbuta-1,3-diene;2-methylprop-2-enoic acid
CID 87073054
2-Ethenylpenta-2,3-dienoic acid
CID 87148148
Amino 2-methylidenebut-3-enoate
CID 87182868

Frequently Asked Questions

What is the IUPAC name of azane;2-methylidenebut-3-enoic acid?
The IUPAC name of azane;2-methylidenebut-3-enoic acid (CID 88748987) is azane;2-methylidenebut-3-enoic acid.
What is the SMILES notation for azane;2-methylidenebut-3-enoic acid?
The canonical SMILES for azane;2-methylidenebut-3-enoic acid is C=CC(=C)C(=O)O.N.
What is the InChIKey of azane;2-methylidenebut-3-enoic acid?
The InChIKey is AULMCUPVAHDJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2.H3N/c1-3-4(2)5(6)7;/h3H,1-2H2,(H,6,7);1H3.
What are the key properties of azane;2-methylidenebut-3-enoic acid?
azane;2-methylidenebut-3-enoic acid has a molecular weight of 115.13 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-methylidenebut-3-enoic acid is sourced from PubChem (CID 88748987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).