2-azaniumylbut-3-enoate

C4H7NO2 — CID 11332421

IUPAC2-azaniumylbut-3-enoate
SMILESC=CC([NH3+])C(=O)[O-]
InChIInChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)
InChIKeyRQVLGLPAZTUBKX-UHFFFAOYSA-N
MW101.11 g/mol
LogP-2.47
Rot. Bonds2

About 2-azaniumylbut-3-enoate

2-azaniumylbut-3-enoate (PubChem CID 11332421) has the molecular formula C4H7NO2 and a molecular weight of 101.11 g/mol. Its IUPAC name is 2-azaniumylbut-3-enoate.

Molecular Properties

Compound Name2-azaniumylbut-3-enoate
PubChem CID11332421
Molecular FormulaC4H7NO2
Molecular Weight101.11 g/mol
Exact Mass101.05
IUPAC Name2-azaniumylbut-3-enoate
SMILESC=CC([NH3+])C(=O)[O-]
InChIInChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)
InChIKeyRQVLGLPAZTUBKX-UHFFFAOYSA-N
XLogP-2.47
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.11
LogP ≤ 5-2.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-carboxyprop-2-enylazanium chloride
CID 87996071
sodium 2-ethenylbut-3-enoate
CID 23676567
(4R)-4-azaniumylhex-5-enoate
CID 15871347
2-azaniumyl-3-hydroxybutanoate
CID 15341575
(2R,3S)-2-azaniumyl-3-hydroxybutanoate
CID 6995277
(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-2-carboxylatoethyl]disulfanyl]propanoate
CID 6992103
2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate
CID 24798687
cobalt(2+);prop-2-enoate
CID 22476955
prop-2-enoate;tin(4+)
CID 22321076
europium(2+);bis(prop-2-enoate)
CID 19816716
CID 139243453
CID 139243453
2-hydroxypent-4-enoate
CID 23063769

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylbut-3-enoate?
The IUPAC name of 2-azaniumylbut-3-enoate (CID 11332421) is 2-azaniumylbut-3-enoate.
What is the SMILES notation for 2-azaniumylbut-3-enoate?
The canonical SMILES for 2-azaniumylbut-3-enoate is C=CC([NH3+])C(=O)[O-].
What is the InChIKey of 2-azaniumylbut-3-enoate?
The InChIKey is RQVLGLPAZTUBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7).
What are the key properties of 2-azaniumylbut-3-enoate?
2-azaniumylbut-3-enoate has a molecular weight of 101.11 g/mol, XLogP of -2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylbut-3-enoate is sourced from PubChem (CID 11332421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).