ethyl 5-nitroso-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate

C12H11NO4 — CID 163822832

IUPACethyl 5-nitroso-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
SMILESCCOC(=O)C1C2Oc3ccc(N=O)cc3C21
InChIInChI=1S/C12H11NO4/c1-2-16-12(14)10-9-7-5-6(13-15)3-4-8(7)17-11(9)10/h3-5,9-11H,2H2,1H3
InChIKeyNWWNFEVVMZYTIB-UHFFFAOYSA-N
MW233.22 g/mol
LogP2.12
Rot. Bonds3

About ethyl 5-nitroso-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate

ethyl 5-nitroso-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate (PubChem CID 163822832) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is ethyl 5-nitroso-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-nitroso-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
PubChem CID163822832
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Nameethyl 5-nitroso-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
SMILESCCOC(=O)C1C2Oc3ccc(N=O)cc3C21
InChIInChI=1S/C12H11NO4/c1-2-16-12(14)10-9-7-5-6(13-15)3-4-8(7)17-11(9)10/h3-5,9-11H,2H2,1H3
InChIKeyNWWNFEVVMZYTIB-UHFFFAOYSA-N
XLogP2.12
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 5-nitroso-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-nitroso-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate?
The IUPAC name of ethyl 5-nitroso-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate (CID 163822832) is ethyl 5-nitroso-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate.
What is the SMILES notation for ethyl 5-nitroso-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate?
The canonical SMILES for ethyl 5-nitroso-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate is CCOC(=O)C1C2Oc3ccc(N=O)cc3C21.
What is the InChIKey of ethyl 5-nitroso-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate?
The InChIKey is NWWNFEVVMZYTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-2-16-12(14)10-9-7-5-6(13-15)3-4-8(7)17-11(9)10/h3-5,9-11H,2H2,1H3.
What are the key properties of ethyl 5-nitroso-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate?
ethyl 5-nitroso-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate has a molecular weight of 233.22 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-nitroso-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate is sourced from PubChem (CID 163822832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).