1-carboxyprop-2-enylazanium chloride

C4H8ClNO2 — CID 87996071

IUPAC1-carboxyprop-2-enylazanium chloride
SMILESC=CC([NH3+])C(=O)O.[Cl-]
InChIInChI=1S/C4H7NO2.ClH/c1-2-3(5)4(6)7;/h2-3H,1,5H2,(H,6,7);1H
InChIKeyDGDXDTSUVOEPFK-UHFFFAOYSA-N
MW137.57 g/mol
LogP-4.13
Rot. Bonds2

About 1-carboxyprop-2-enylazanium chloride

1-carboxyprop-2-enylazanium chloride (PubChem CID 87996071) has the molecular formula C4H8ClNO2 and a molecular weight of 137.57 g/mol. Its IUPAC name is 1-carboxyprop-2-enylazanium chloride.

Molecular Properties

Compound Name1-carboxyprop-2-enylazanium chloride
PubChem CID87996071
Molecular FormulaC4H8ClNO2
Molecular Weight137.57 g/mol
Exact Mass137.02
IUPAC Name1-carboxyprop-2-enylazanium chloride
SMILESC=CC([NH3+])C(=O)O.[Cl-]
InChIInChI=1S/C4H7NO2.ClH/c1-2-3(5)4(6)7;/h2-3H,1,5H2,(H,6,7);1H
InChIKeyDGDXDTSUVOEPFK-UHFFFAOYSA-N
XLogP-4.13
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.57
LogP ≤ 5-4.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-azaniumylbut-3-enoate
CID 11332421
2-formylbut-3-enoic acid
CID 87992568
azane;2-fluorobut-3-enoic acid
CID 173159919
2-(1-carboxyprop-2-enylamino)but-3-enoic acid
CID 66821518
2-(disulfanyl)but-3-enoic acid
CID 87491254
2-methanethioylbut-3-enoic acid
CID 23199786
penta-1,4-dien-3-yl carbamate
CID 55284689
2-[(2R)-but-3-en-2-yl]propanedioic acid
CID 87149049
calcium;prop-2-enoic acid;dichloride
CID 172857747
2-ethenyl-3-sulfanylpent-4-enoic acid
CID 173405188
1-carboxyprop-2-enyl(trimethyl)azanium
CID 22239387
2-dimethylsilylbut-3-enoic acid
CID 151998152

Frequently Asked Questions

What is the IUPAC name of 1-carboxyprop-2-enylazanium chloride?
The IUPAC name of 1-carboxyprop-2-enylazanium chloride (CID 87996071) is 1-carboxyprop-2-enylazanium chloride.
What is the SMILES notation for 1-carboxyprop-2-enylazanium chloride?
The canonical SMILES for 1-carboxyprop-2-enylazanium chloride is C=CC([NH3+])C(=O)O.[Cl-].
What is the InChIKey of 1-carboxyprop-2-enylazanium chloride?
The InChIKey is DGDXDTSUVOEPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2.ClH/c1-2-3(5)4(6)7;/h2-3H,1,5H2,(H,6,7);1H.
What are the key properties of 1-carboxyprop-2-enylazanium chloride?
1-carboxyprop-2-enylazanium chloride has a molecular weight of 137.57 g/mol, XLogP of -4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxyprop-2-enylazanium chloride is sourced from PubChem (CID 87996071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).