spiro[7aH-1-benzofuran-2,4'-azepane]

C13H17NO — CID 67127825

IUPACspiro[7aH-1-benzofuran-2,4'-azepane]
SMILESC1=CC2=CC3(CCCNCC3)OC2C=C1
InChIInChI=1S/C13H17NO/c1-2-5-12-11(4-1)10-13(15-12)6-3-8-14-9-7-13/h1-2,4-5,10,12,14H,3,6-9H2
InChIKeyMZUUMOVIKOICII-UHFFFAOYSA-N
MW203.28 g/mol
LogP1.95
Rot. Bonds

About spiro[7aH-1-benzofuran-2,4'-azepane]

spiro[7aH-1-benzofuran-2,4'-azepane] (PubChem CID 67127825) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is spiro[7aH-1-benzofuran-2,4'-azepane].

Molecular Properties

Compound Namespiro[7aH-1-benzofuran-2,4'-azepane]
PubChem CID67127825
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Namespiro[7aH-1-benzofuran-2,4'-azepane]
SMILESC1=CC2=CC3(CCCNCC3)OC2C=C1
InChIInChI=1S/C13H17NO/c1-2-5-12-11(4-1)10-13(15-12)6-3-8-14-9-7-13/h1-2,4-5,10,12,14H,3,6-9H2
InChIKeyMZUUMOVIKOICII-UHFFFAOYSA-N
XLogP1.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of spiro[7aH-1-benzofuran-2,4'-azepane]?
The IUPAC name of spiro[7aH-1-benzofuran-2,4'-azepane] (CID 67127825) is spiro[7aH-1-benzofuran-2,4'-azepane].
What is the SMILES notation for spiro[7aH-1-benzofuran-2,4'-azepane]?
The canonical SMILES for spiro[7aH-1-benzofuran-2,4'-azepane] is C1=CC2=CC3(CCCNCC3)OC2C=C1.
What is the InChIKey of spiro[7aH-1-benzofuran-2,4'-azepane]?
The InChIKey is MZUUMOVIKOICII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-2-5-12-11(4-1)10-13(15-12)6-3-8-14-9-7-13/h1-2,4-5,10,12,14H,3,6-9H2.
What are the key properties of spiro[7aH-1-benzofuran-2,4'-azepane]?
spiro[7aH-1-benzofuran-2,4'-azepane] has a molecular weight of 203.28 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[7aH-1-benzofuran-2,4'-azepane] is sourced from PubChem (CID 67127825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).