2-cyanoacetyl chloride;2-hydroxyethyl(trimethyl)azanium

C8H16ClN2O2+ — CID 88818489

IUPAC2-cyanoacetyl chloride;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.N#CCC(=O)Cl
InChIInChI=1S/C5H14NO.C3H2ClNO/c1-6(2,3)4-5-7;4-3(6)1-2-5/h7H,4-5H2,1-3H3;1H2/q+1;
InChIKeyVRCICJWRRZSOCD-UHFFFAOYSA-N
MW207.68 g/mol
LogP0.35
Rot. Bonds3

About 2-cyanoacetyl chloride;2-hydroxyethyl(trimethyl)azanium

2-cyanoacetyl chloride;2-hydroxyethyl(trimethyl)azanium (PubChem CID 88818489) has the molecular formula C8H16ClN2O2+ and a molecular weight of 207.68 g/mol. Its IUPAC name is 2-cyanoacetyl chloride;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name2-cyanoacetyl chloride;2-hydroxyethyl(trimethyl)azanium
PubChem CID88818489
Molecular FormulaC8H16ClN2O2+
Molecular Weight207.68 g/mol
Exact Mass207.09
IUPAC Name2-cyanoacetyl chloride;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.N#CCC(=O)Cl
InChIInChI=1S/C5H14NO.C3H2ClNO/c1-6(2,3)4-5-7;4-3(6)1-2-5/h7H,4-5H2,1-3H3;1H2/q+1;
InChIKeyVRCICJWRRZSOCD-UHFFFAOYSA-N
XLogP0.35
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.68
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-cyanoacetyl chloride;2-hydroxyethyl(trimethyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butanoyl chloride;2-hydroxyethyl(trimethyl)azanium
CID 87508562
2-hydroxyethyl(trimethyl)azanium;methyl carbonochloridate
CID 174918348
2-hydroxyethyl(trimethyl)azanium;molecular oxygen
CID 87859014
bis(2-hydroxyethyl(trimethyl)azanium);carbonate
CID 11701720
2-hydroxyethyl(trimethyl)azanium;hydroxylamine
CID 86628599
barium(2+);2-hydroxyethyl(trimethyl)azanium
CID 88662937
deuteride;tetrakis(2-hydroxyethyl(trimethyl)azanium)
CID 141334455
selanium 2-hydroxyethyl(trimethyl)azanium
CID 57348093
copper 2-hydroxyethyl(trimethyl)azanium
CID 89239745
dichlorocopper;2-hydroxyethyl(trimethyl)azanium;chloride;dihydrate
CID 162014348
2-hydroxyethyl(trimethyl)azanium;urea;hydroxide
CID 175396514
hexafluorotitanium(2-);bis(2-hydroxyethyl(trimethyl)azanium)
CID 87573240

Frequently Asked Questions

What is the IUPAC name of 2-cyanoacetyl chloride;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of 2-cyanoacetyl chloride;2-hydroxyethyl(trimethyl)azanium (CID 88818489) is 2-cyanoacetyl chloride;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for 2-cyanoacetyl chloride;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for 2-cyanoacetyl chloride;2-hydroxyethyl(trimethyl)azanium is C[N+](C)(C)CCO.N#CCC(=O)Cl.
What is the InChIKey of 2-cyanoacetyl chloride;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is VRCICJWRRZSOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14NO.C3H2ClNO/c1-6(2,3)4-5-7;4-3(6)1-2-5/h7H,4-5H2,1-3H3;1H2/q+1;.
What are the key properties of 2-cyanoacetyl chloride;2-hydroxyethyl(trimethyl)azanium?
2-cyanoacetyl chloride;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 207.68 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoacetyl chloride;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 88818489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).