(3Z)-3-[hydroxy(oxido)azaniumylidene]propanoate

C3H4NO4- — CID 20843072

IUPAC(3Z)-3-[hydroxy(oxido)azaniumylidene]propanoate
SMILESO=C([O-])C/C=[N+](/[O-])O
InChIInChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H,5,6)(H,7,8)/p-1
InChIKeyDCSLGQYKPBZRHI-UHFFFAOYSA-M
MW118.07 g/mol
LogP-1.90
Rot. Bonds2

About (3Z)-3-[hydroxy(oxido)azaniumylidene]propanoate

(3Z)-3-[hydroxy(oxido)azaniumylidene]propanoate (PubChem CID 20843072) has the molecular formula C3H4NO4- and a molecular weight of 118.07 g/mol. Its IUPAC name is (3Z)-3-[hydroxy(oxido)azaniumylidene]propanoate.

Molecular Properties

Compound Name(3Z)-3-[hydroxy(oxido)azaniumylidene]propanoate
PubChem CID20843072
Molecular FormulaC3H4NO4-
Molecular Weight118.07 g/mol
Exact Mass118.01
IUPAC Name(3Z)-3-[hydroxy(oxido)azaniumylidene]propanoate
SMILESO=C([O-])C/C=[N+](/[O-])O
InChIInChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H,5,6)(H,7,8)/p-1
InChIKeyDCSLGQYKPBZRHI-UHFFFAOYSA-M
XLogP-1.90
TPSA86.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.07
LogP ≤ 5-1.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[hydroxy(oxido)azaniumylidene]propanoate?
The IUPAC name of (3Z)-3-[hydroxy(oxido)azaniumylidene]propanoate (CID 20843072) is (3Z)-3-[hydroxy(oxido)azaniumylidene]propanoate.
What is the SMILES notation for (3Z)-3-[hydroxy(oxido)azaniumylidene]propanoate?
The canonical SMILES for (3Z)-3-[hydroxy(oxido)azaniumylidene]propanoate is O=C([O-])C/C=[N+](/[O-])O.
What is the InChIKey of (3Z)-3-[hydroxy(oxido)azaniumylidene]propanoate?
The InChIKey is DCSLGQYKPBZRHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H,5,6)(H,7,8)/p-1.
What are the key properties of (3Z)-3-[hydroxy(oxido)azaniumylidene]propanoate?
(3Z)-3-[hydroxy(oxido)azaniumylidene]propanoate has a molecular weight of 118.07 g/mol, XLogP of -1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[hydroxy(oxido)azaniumylidene]propanoate is sourced from PubChem (CID 20843072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).