ethyl 2-(1-ethoxypropylideneamino)-2-isocyanoacetate

C10H16N2O3 — CID 76728333

IUPACethyl 2-(1-ethoxypropylideneamino)-2-isocyanoacetate
SMILES[C-]#[N+]C(N=C(CC)OCC)C(=O)OCC
InChIInChI=1S/C10H16N2O3/c1-5-8(14-6-2)12-9(11-4)10(13)15-7-3/h9H,5-7H2,1-3H3
InChIKeyXZYUSFMALQZJDR-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.64
Rot. Bonds5

About ethyl 2-(1-ethoxypropylideneamino)-2-isocyanoacetate

ethyl 2-(1-ethoxypropylideneamino)-2-isocyanoacetate (PubChem CID 76728333) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is ethyl 2-(1-ethoxypropylideneamino)-2-isocyanoacetate.

Molecular Properties

Compound Nameethyl 2-(1-ethoxypropylideneamino)-2-isocyanoacetate
PubChem CID76728333
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nameethyl 2-(1-ethoxypropylideneamino)-2-isocyanoacetate
SMILES[C-]#[N+]C(N=C(CC)OCC)C(=O)OCC
InChIInChI=1S/C10H16N2O3/c1-5-8(14-6-2)12-9(11-4)10(13)15-7-3/h9H,5-7H2,1-3H3
InChIKeyXZYUSFMALQZJDR-UHFFFAOYSA-N
XLogP1.64
TPSA52.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 2-(1-ethoxypropylideneamino)-2-isocyanoacetate 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

diethyl 2-isocyanobutanedioate
CID 4984859
ethyl 2-(1,3-dithiolan-2-yl)-2-isocyanoacetate
CID 22943126
(1-ethoxypropylideneamino) acetate
CID 157010726
ethyl 2-[bis(4-methylphenyl)methylideneamino]-2-hydroxyacetate
CID 88793347
ethyl (2S)-2-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxypropanoate
CID 11218228
ethyl 2-amino-2-hydroxyacetate;hydrochloride
CID 88745536
ethyl 2-hydroxybutanoate
CID 521365
alumane;ethyl propanoate
CID 174257559
ethyl propanoate;methane
CID 161360642
butan-1-ol;ethyl propanoate
CID 157384460
ethyl 2-hydroxyheptanoate
CID 12743783
ethane;ethyl 2-methylbutanoate
CID 144747106

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-ethoxypropylideneamino)-2-isocyanoacetate?
The IUPAC name of ethyl 2-(1-ethoxypropylideneamino)-2-isocyanoacetate (CID 76728333) is ethyl 2-(1-ethoxypropylideneamino)-2-isocyanoacetate.
What is the SMILES notation for ethyl 2-(1-ethoxypropylideneamino)-2-isocyanoacetate?
The canonical SMILES for ethyl 2-(1-ethoxypropylideneamino)-2-isocyanoacetate is [C-]#[N+]C(N=C(CC)OCC)C(=O)OCC.
What is the InChIKey of ethyl 2-(1-ethoxypropylideneamino)-2-isocyanoacetate?
The InChIKey is XZYUSFMALQZJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-5-8(14-6-2)12-9(11-4)10(13)15-7-3/h9H,5-7H2,1-3H3.
What are the key properties of ethyl 2-(1-ethoxypropylideneamino)-2-isocyanoacetate?
ethyl 2-(1-ethoxypropylideneamino)-2-isocyanoacetate has a molecular weight of 212.25 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-ethoxypropylideneamino)-2-isocyanoacetate is sourced from PubChem (CID 76728333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).