1H-azepin-2-yl cyclobutanecarboxylate

C11H13NO2 — CID 174883055

IUPAC1H-azepin-2-yl cyclobutanecarboxylate
SMILESO=C(OC1=CC=CC=CN1)C1CCC1
InChIInChI=1S/C11H13NO2/c13-11(9-5-4-6-9)14-10-7-2-1-3-8-12-10/h1-3,7-9,12H,4-6H2
InChIKeyRLQLQGSYSRNCQY-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.84
Rot. Bonds2

About 1H-azepin-2-yl cyclobutanecarboxylate

1H-azepin-2-yl cyclobutanecarboxylate (PubChem CID 174883055) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1H-azepin-2-yl cyclobutanecarboxylate.

Molecular Properties

Compound Name1H-azepin-2-yl cyclobutanecarboxylate
PubChem CID174883055
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1H-azepin-2-yl cyclobutanecarboxylate
SMILESO=C(OC1=CC=CC=CN1)C1CCC1
InChIInChI=1S/C11H13NO2/c13-11(9-5-4-6-9)14-10-7-2-1-3-8-12-10/h1-3,7-9,12H,4-6H2
InChIKeyRLQLQGSYSRNCQY-UHFFFAOYSA-N
XLogP1.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-azepin-2-yl cyclobutanecarboxylate?
The IUPAC name of 1H-azepin-2-yl cyclobutanecarboxylate (CID 174883055) is 1H-azepin-2-yl cyclobutanecarboxylate.
What is the SMILES notation for 1H-azepin-2-yl cyclobutanecarboxylate?
The canonical SMILES for 1H-azepin-2-yl cyclobutanecarboxylate is O=C(OC1=CC=CC=CN1)C1CCC1.
What is the InChIKey of 1H-azepin-2-yl cyclobutanecarboxylate?
The InChIKey is RLQLQGSYSRNCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c13-11(9-5-4-6-9)14-10-7-2-1-3-8-12-10/h1-3,7-9,12H,4-6H2.
What are the key properties of 1H-azepin-2-yl cyclobutanecarboxylate?
1H-azepin-2-yl cyclobutanecarboxylate has a molecular weight of 191.23 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepin-2-yl cyclobutanecarboxylate is sourced from PubChem (CID 174883055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).