methyl azepane-2-carboxylate;hydrochloride

C8H16ClNO2 — CID 52988133

IUPACmethyl azepane-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CCCCCN1.Cl
InChIInChI=1S/C8H15NO2.ClH/c1-11-8(10)7-5-3-2-4-6-9-7;/h7,9H,2-6H2,1H3;1H
InChIKeyBNHXNHZLTSGLMV-UHFFFAOYSA-N
MW193.67 g/mol
LogP1.11
Rot. Bonds1

About methyl azepane-2-carboxylate;hydrochloride

methyl azepane-2-carboxylate;hydrochloride (PubChem CID 52988133) has the molecular formula C8H16ClNO2 and a molecular weight of 193.67 g/mol. Its IUPAC name is methyl azepane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl azepane-2-carboxylate;hydrochloride
PubChem CID52988133
Molecular FormulaC8H16ClNO2
Molecular Weight193.67 g/mol
Exact Mass193.09
IUPAC Namemethyl azepane-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CCCCCN1.Cl
InChIInChI=1S/C8H15NO2.ClH/c1-11-8(10)7-5-3-2-4-6-9-7;/h7,9H,2-6H2,1H3;1H
InChIKeyBNHXNHZLTSGLMV-UHFFFAOYSA-N
XLogP1.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.67
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl azepane-2-carboxylate;hydrochloride?
The IUPAC name of methyl azepane-2-carboxylate;hydrochloride (CID 52988133) is methyl azepane-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl azepane-2-carboxylate;hydrochloride?
The canonical SMILES for methyl azepane-2-carboxylate;hydrochloride is COC(=O)C1CCCCCN1.Cl.
What is the InChIKey of methyl azepane-2-carboxylate;hydrochloride?
The InChIKey is BNHXNHZLTSGLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.ClH/c1-11-8(10)7-5-3-2-4-6-9-7;/h7,9H,2-6H2,1H3;1H.
What are the key properties of methyl azepane-2-carboxylate;hydrochloride?
methyl azepane-2-carboxylate;hydrochloride has a molecular weight of 193.67 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl azepane-2-carboxylate;hydrochloride is sourced from PubChem (CID 52988133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).