pentan-3-yl azepine-1-carboxylate

C12H17NO2 — CID 152738331

IUPACpentan-3-yl azepine-1-carboxylate
SMILESCCC(CC)OC(=O)N1C=CC=CC=C1
InChIInChI=1S/C12H17NO2/c1-3-11(4-2)15-12(14)13-9-7-5-6-8-10-13/h5-11H,3-4H2,1-2H3
InChIKeyZZBOSICSVQSQFL-UHFFFAOYSA-N
MW207.27 g/mol
LogP3.21
Rot. Bonds3

About pentan-3-yl azepine-1-carboxylate

pentan-3-yl azepine-1-carboxylate (PubChem CID 152738331) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is pentan-3-yl azepine-1-carboxylate.

Molecular Properties

Compound Namepentan-3-yl azepine-1-carboxylate
PubChem CID152738331
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namepentan-3-yl azepine-1-carboxylate
SMILESCCC(CC)OC(=O)N1C=CC=CC=C1
InChIInChI=1S/C12H17NO2/c1-3-11(4-2)15-12(14)13-9-7-5-6-8-10-13/h5-11H,3-4H2,1-2H3
InChIKeyZZBOSICSVQSQFL-UHFFFAOYSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of pentan-3-yl azepine-1-carboxylate?
The IUPAC name of pentan-3-yl azepine-1-carboxylate (CID 152738331) is pentan-3-yl azepine-1-carboxylate.
What is the SMILES notation for pentan-3-yl azepine-1-carboxylate?
The canonical SMILES for pentan-3-yl azepine-1-carboxylate is CCC(CC)OC(=O)N1C=CC=CC=C1.
What is the InChIKey of pentan-3-yl azepine-1-carboxylate?
The InChIKey is ZZBOSICSVQSQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-11(4-2)15-12(14)13-9-7-5-6-8-10-13/h5-11H,3-4H2,1-2H3.
What are the key properties of pentan-3-yl azepine-1-carboxylate?
pentan-3-yl azepine-1-carboxylate has a molecular weight of 207.27 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl azepine-1-carboxylate is sourced from PubChem (CID 152738331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).