2-cyanoacetate;2-hydroxypropyl(trimethyl)azanium

C9H18N2O3 — CID 21125065

IUPAC2-cyanoacetate;2-hydroxypropyl(trimethyl)azanium
SMILESCC(O)C[N+](C)(C)C.N#CCC(=O)[O-]
InChIInChI=1S/C6H16NO.C3H3NO2/c1-6(8)5-7(2,3)4;4-2-1-3(5)6/h6,8H,5H2,1-4H3;1H2,(H,5,6)/q+1;/p-1
InChIKeyNMRZRIUGGSTSEY-UHFFFAOYSA-M
MW202.25 g/mol
LogP-1.28
Rot. Bonds3

About 2-cyanoacetate;2-hydroxypropyl(trimethyl)azanium

2-cyanoacetate;2-hydroxypropyl(trimethyl)azanium (PubChem CID 21125065) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-cyanoacetate;2-hydroxypropyl(trimethyl)azanium.

Molecular Properties

Compound Name2-cyanoacetate;2-hydroxypropyl(trimethyl)azanium
PubChem CID21125065
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name2-cyanoacetate;2-hydroxypropyl(trimethyl)azanium
SMILESCC(O)C[N+](C)(C)C.N#CCC(=O)[O-]
InChIInChI=1S/C6H16NO.C3H3NO2/c1-6(8)5-7(2,3)4;4-2-1-3(5)6/h6,8H,5H2,1-4H3;1H2,(H,5,6)/q+1;/p-1
InChIKeyNMRZRIUGGSTSEY-UHFFFAOYSA-M
XLogP-1.28
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoacetate;2-hydroxypropyl(trimethyl)azanium?
The IUPAC name of 2-cyanoacetate;2-hydroxypropyl(trimethyl)azanium (CID 21125065) is 2-cyanoacetate;2-hydroxypropyl(trimethyl)azanium.
What is the SMILES notation for 2-cyanoacetate;2-hydroxypropyl(trimethyl)azanium?
The canonical SMILES for 2-cyanoacetate;2-hydroxypropyl(trimethyl)azanium is CC(O)C[N+](C)(C)C.N#CCC(=O)[O-].
What is the InChIKey of 2-cyanoacetate;2-hydroxypropyl(trimethyl)azanium?
The InChIKey is NMRZRIUGGSTSEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H16NO.C3H3NO2/c1-6(8)5-7(2,3)4;4-2-1-3(5)6/h6,8H,5H2,1-4H3;1H2,(H,5,6)/q+1;/p-1.
What are the key properties of 2-cyanoacetate;2-hydroxypropyl(trimethyl)azanium?
2-cyanoacetate;2-hydroxypropyl(trimethyl)azanium has a molecular weight of 202.25 g/mol, XLogP of -1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoacetate;2-hydroxypropyl(trimethyl)azanium is sourced from PubChem (CID 21125065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).