ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitrosoacetate

C9H13NO4 — CID 143191925

IUPACethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitrosoacetate
SMILESCCOC(=O)C(N=O)C1=CCOCC1
InChIInChI=1S/C9H13NO4/c1-2-14-9(11)8(10-12)7-3-5-13-6-4-7/h3,8H,2,4-6H2,1H3
InChIKeyOHHGLWLCOKOREY-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.03
Rot. Bonds4

About ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitrosoacetate

ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitrosoacetate (PubChem CID 143191925) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitrosoacetate.

Molecular Properties

Compound Nameethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitrosoacetate
PubChem CID143191925
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Nameethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitrosoacetate
SMILESCCOC(=O)C(N=O)C1=CCOCC1
InChIInChI=1S/C9H13NO4/c1-2-14-9(11)8(10-12)7-3-5-13-6-4-7/h3,8H,2,4-6H2,1H3
InChIKeyOHHGLWLCOKOREY-UHFFFAOYSA-N
XLogP1.03
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitrosoacetate 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

ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate
CID 15946559
methyl 2-amino-2-(3,6-dihydro-2H-pyran-4-yl)acetate
CID 78358035
ethyl (2R)-2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate
CID 98114048
ethyl (2S)-2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate
CID 98114049

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitrosoacetate?
The IUPAC name of ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitrosoacetate (CID 143191925) is ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitrosoacetate.
What is the SMILES notation for ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitrosoacetate?
The canonical SMILES for ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitrosoacetate is CCOC(=O)C(N=O)C1=CCOCC1.
What is the InChIKey of ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitrosoacetate?
The InChIKey is OHHGLWLCOKOREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-2-14-9(11)8(10-12)7-3-5-13-6-4-7/h3,8H,2,4-6H2,1H3.
What are the key properties of ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitrosoacetate?
ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitrosoacetate has a molecular weight of 199.21 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitrosoacetate is sourced from PubChem (CID 143191925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).