butan-2-yl azepine-1-carboxylate

C11H15NO2 — CID 151789209

IUPACbutan-2-yl azepine-1-carboxylate
SMILESCCC(C)OC(=O)N1C=CC=CC=C1
InChIInChI=1S/C11H15NO2/c1-3-10(2)14-11(13)12-8-6-4-5-7-9-12/h4-10H,3H2,1-2H3
InChIKeyRWGLEKWMCNTTRS-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.82
Rot. Bonds2

About butan-2-yl azepine-1-carboxylate

butan-2-yl azepine-1-carboxylate (PubChem CID 151789209) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is butan-2-yl azepine-1-carboxylate.

Molecular Properties

Compound Namebutan-2-yl azepine-1-carboxylate
PubChem CID151789209
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Namebutan-2-yl azepine-1-carboxylate
SMILESCCC(C)OC(=O)N1C=CC=CC=C1
InChIInChI=1S/C11H15NO2/c1-3-10(2)14-11(13)12-8-6-4-5-7-9-12/h4-10H,3H2,1-2H3
InChIKeyRWGLEKWMCNTTRS-UHFFFAOYSA-N
XLogP2.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl azepine-1-carboxylate?
The IUPAC name of butan-2-yl azepine-1-carboxylate (CID 151789209) is butan-2-yl azepine-1-carboxylate.
What is the SMILES notation for butan-2-yl azepine-1-carboxylate?
The canonical SMILES for butan-2-yl azepine-1-carboxylate is CCC(C)OC(=O)N1C=CC=CC=C1.
What is the InChIKey of butan-2-yl azepine-1-carboxylate?
The InChIKey is RWGLEKWMCNTTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-3-10(2)14-11(13)12-8-6-4-5-7-9-12/h4-10H,3H2,1-2H3.
What are the key properties of butan-2-yl azepine-1-carboxylate?
butan-2-yl azepine-1-carboxylate has a molecular weight of 193.25 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl azepine-1-carboxylate is sourced from PubChem (CID 151789209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).