tert-butyl 2-chloro-3H-azepine-6-carboxylate

C11H14ClNO2 — CID 123538484

IUPACtert-butyl 2-chloro-3H-azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)C1=CN=C(Cl)CC=C1
InChIInChI=1S/C11H14ClNO2/c1-11(2,3)15-10(14)8-5-4-6-9(12)13-7-8/h4-5,7H,6H2,1-3H3
InChIKeyKFUDPQYEIJNRQQ-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.81
Rot. Bonds1

About tert-butyl 2-chloro-3H-azepine-6-carboxylate

tert-butyl 2-chloro-3H-azepine-6-carboxylate (PubChem CID 123538484) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is tert-butyl 2-chloro-3H-azepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-3H-azepine-6-carboxylate
PubChem CID123538484
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Nametert-butyl 2-chloro-3H-azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)C1=CN=C(Cl)CC=C1
InChIInChI=1S/C11H14ClNO2/c1-11(2,3)15-10(14)8-5-4-6-9(12)13-7-8/h4-5,7H,6H2,1-3H3
InChIKeyKFUDPQYEIJNRQQ-UHFFFAOYSA-N
XLogP2.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-3H-azepine-6-carboxylate?
The IUPAC name of tert-butyl 2-chloro-3H-azepine-6-carboxylate (CID 123538484) is tert-butyl 2-chloro-3H-azepine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-3H-azepine-6-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-3H-azepine-6-carboxylate is CC(C)(C)OC(=O)C1=CN=C(Cl)CC=C1.
What is the InChIKey of tert-butyl 2-chloro-3H-azepine-6-carboxylate?
The InChIKey is KFUDPQYEIJNRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-11(2,3)15-10(14)8-5-4-6-9(12)13-7-8/h4-5,7H,6H2,1-3H3.
What are the key properties of tert-butyl 2-chloro-3H-azepine-6-carboxylate?
tert-butyl 2-chloro-3H-azepine-6-carboxylate has a molecular weight of 227.69 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-3H-azepine-6-carboxylate is sourced from PubChem (CID 123538484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).