3-carboxypropylidene(dioxido)azanium

C4H6NO4- — CID 101053168

IUPAC3-carboxypropylidene(dioxido)azanium
SMILESO=C(O)CCC=[N+]([O-])[O-]
InChIInChI=1S/C4H6NO4/c6-4(7)2-1-3-5(8)9/h3H,1-2H2,(H-,6,7,8,9)/q-1
InChIKeyMCUAETBOEBHPLP-UHFFFAOYSA-N
MW132.09 g/mol
LogP-0.07
Rot. Bonds3

About 3-carboxypropylidene(dioxido)azanium

3-carboxypropylidene(dioxido)azanium (PubChem CID 101053168) has the molecular formula C4H6NO4- and a molecular weight of 132.09 g/mol. Its IUPAC name is 3-carboxypropylidene(dioxido)azanium.

Molecular Properties

Compound Name3-carboxypropylidene(dioxido)azanium
PubChem CID101053168
Molecular FormulaC4H6NO4-
Molecular Weight132.09 g/mol
Exact Mass132.03
IUPAC Name3-carboxypropylidene(dioxido)azanium
SMILESO=C(O)CCC=[N+]([O-])[O-]
InChIInChI=1S/C4H6NO4/c6-4(7)2-1-3-5(8)9/h3H,1-2H2,(H-,6,7,8,9)/q-1
InChIKeyMCUAETBOEBHPLP-UHFFFAOYSA-N
XLogP-0.07
TPSA86.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.09
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4E,8E)-dodeca-4,8-dienedioic acid
CID 6537917
(Z)-6-methylhept-4-enoic acid
CID 55298227
4-sulfinylbutanoic acid
CID 130237752
5-fluoropent-4-enoic acid
CID 173120467
bis(butanedioic acid);carbonic acid
CID 159577506
trisodium;butanedioic acid
CID 175698490
butanedioic acid;hydrochloride
CID 87113713
bis(butanedioic acid);silane
CID 173419629
azane;butanedioic acid
CID 87070561
4-diazobutanoic acid
CID 54429540
heptadec-4-enoic acid
CID 56621766
2-propylhex-2-enedioic acid
CID 163107431

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropylidene(dioxido)azanium?
The IUPAC name of 3-carboxypropylidene(dioxido)azanium (CID 101053168) is 3-carboxypropylidene(dioxido)azanium.
What is the SMILES notation for 3-carboxypropylidene(dioxido)azanium?
The canonical SMILES for 3-carboxypropylidene(dioxido)azanium is O=C(O)CCC=[N+]([O-])[O-].
What is the InChIKey of 3-carboxypropylidene(dioxido)azanium?
The InChIKey is MCUAETBOEBHPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6NO4/c6-4(7)2-1-3-5(8)9/h3H,1-2H2,(H-,6,7,8,9)/q-1.
What are the key properties of 3-carboxypropylidene(dioxido)azanium?
3-carboxypropylidene(dioxido)azanium has a molecular weight of 132.09 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropylidene(dioxido)azanium is sourced from PubChem (CID 101053168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).