2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-trimethylazanium

C9H14N3O2+ — CID 135481880

IUPAC2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)C(=C=N)C#N
InChIInChI=1S/C9H14N3O2/c1-12(2,3)4-5-14-9(13)8(6-10)7-11/h10H,4-5H2,1-3H3/q+1
InChIKeyKVZHJVIGLJVPKF-UHFFFAOYSA-N
MW196.23 g/mol
LogP-0.07
Rot. Bonds4

About 2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-trimethylazanium

2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-trimethylazanium (PubChem CID 135481880) has the molecular formula C9H14N3O2+ and a molecular weight of 196.23 g/mol. Its IUPAC name is 2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-trimethylazanium
PubChem CID135481880
Molecular FormulaC9H14N3O2+
Molecular Weight196.23 g/mol
Exact Mass196.11
IUPAC Name2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)C(=C=N)C#N
InChIInChI=1S/C9H14N3O2/c1-12(2,3)4-5-14-9(13)8(6-10)7-11/h10H,4-5H2,1-3H3/q+1
InChIKeyKVZHJVIGLJVPKF-UHFFFAOYSA-N
XLogP-0.07
TPSA73.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-diethylsulfanium
CID 137288182
CID 158732412
CID 158732412
[2-cyano-3-[2-[dimethyl(undecyl)azaniumyl]ethoxy]-3-oxoprop-1-enylidene]azanide
CID 132547921
trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride
CID 139213202
azane;2-carbamoyloxyethyl(trimethyl)azanium;chloride;hydrochloride
CID 174427776
barium(2+);2-carbamoyloxyethyl(trimethyl)azanium
CID 88516621
2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020
2-acetyloxyethyl(trimethyl)azanium;phosphane
CID 172811747
2-(2-ethylbut-2-enoyloxy)ethyl-trimethylazanium
CID 523165
2-methylprop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 6455489
[2-cyano-3-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-3-oxoprop-1-enylidene]azanide
CID 100973172
calcium;2-acetyloxyethyl(trimethyl)azanium;hydride
CID 174840890

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-trimethylazanium?
The IUPAC name of 2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-trimethylazanium (CID 135481880) is 2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-trimethylazanium.
What is the SMILES notation for 2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-trimethylazanium?
The canonical SMILES for 2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-trimethylazanium is C[N+](C)(C)CCOC(=O)C(=C=N)C#N.
What is the InChIKey of 2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-trimethylazanium?
The InChIKey is KVZHJVIGLJVPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N3O2/c1-12(2,3)4-5-14-9(13)8(6-10)7-11/h10H,4-5H2,1-3H3/q+1.
What are the key properties of 2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-trimethylazanium?
2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-trimethylazanium has a molecular weight of 196.23 g/mol, XLogP of -0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-trimethylazanium is sourced from PubChem (CID 135481880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).