ethane;spiro[3,3a,4,9b-tetrahydro-2H-benzo[g][1]benzofuran-5,3'-azetidine]

C16H23NO — CID 91042784

IUPACethane;spiro[3,3a,4,9b-tetrahydro-2H-benzo[g][1]benzofuran-5,3'-azetidine]
SMILESCC.c1ccc2c(c1)C1OCCC1CC21CNC1
InChIInChI=1S/C14H17NO.C2H6/c1-2-4-12-11(3-1)13-10(5-6-16-13)7-14(12)8-15-9-14;1-2/h1-4,10,13,15H,5-9H2;1-2H3
InChIKeyNFULWOQKXQKUEG-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.04
Rot. Bonds

About ethane;spiro[3,3a,4,9b-tetrahydro-2H-benzo[g][1]benzofuran-5,3'-azetidine]

ethane;spiro[3,3a,4,9b-tetrahydro-2H-benzo[g][1]benzofuran-5,3'-azetidine] (PubChem CID 91042784) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is ethane;spiro[3,3a,4,9b-tetrahydro-2H-benzo[g][1]benzofuran-5,3'-azetidine].

Molecular Properties

Compound Nameethane;spiro[3,3a,4,9b-tetrahydro-2H-benzo[g][1]benzofuran-5,3'-azetidine]
PubChem CID91042784
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Nameethane;spiro[3,3a,4,9b-tetrahydro-2H-benzo[g][1]benzofuran-5,3'-azetidine]
SMILESCC.c1ccc2c(c1)C1OCCC1CC21CNC1
InChIInChI=1S/C14H17NO.C2H6/c1-2-4-12-11(3-1)13-10(5-6-16-13)7-14(12)8-15-9-14;1-2/h1-4,10,13,15H,5-9H2;1-2H3
InChIKeyNFULWOQKXQKUEG-UHFFFAOYSA-N
XLogP3.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;spiro[3,3a,4,9b-tetrahydro-2H-benzo[g][1]benzofuran-5,3'-azetidine]?
The IUPAC name of ethane;spiro[3,3a,4,9b-tetrahydro-2H-benzo[g][1]benzofuran-5,3'-azetidine] (CID 91042784) is ethane;spiro[3,3a,4,9b-tetrahydro-2H-benzo[g][1]benzofuran-5,3'-azetidine].
What is the SMILES notation for ethane;spiro[3,3a,4,9b-tetrahydro-2H-benzo[g][1]benzofuran-5,3'-azetidine]?
The canonical SMILES for ethane;spiro[3,3a,4,9b-tetrahydro-2H-benzo[g][1]benzofuran-5,3'-azetidine] is CC.c1ccc2c(c1)C1OCCC1CC21CNC1.
What is the InChIKey of ethane;spiro[3,3a,4,9b-tetrahydro-2H-benzo[g][1]benzofuran-5,3'-azetidine]?
The InChIKey is NFULWOQKXQKUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO.C2H6/c1-2-4-12-11(3-1)13-10(5-6-16-13)7-14(12)8-15-9-14;1-2/h1-4,10,13,15H,5-9H2;1-2H3.
What are the key properties of ethane;spiro[3,3a,4,9b-tetrahydro-2H-benzo[g][1]benzofuran-5,3'-azetidine]?
ethane;spiro[3,3a,4,9b-tetrahydro-2H-benzo[g][1]benzofuran-5,3'-azetidine] has a molecular weight of 245.37 g/mol, XLogP of 3.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;spiro[3,3a,4,9b-tetrahydro-2H-benzo[g][1]benzofuran-5,3'-azetidine] is sourced from PubChem (CID 91042784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).