propan-2-yl azepine-1-carboxylate;hydrochloride

C10H14ClNO2 — CID 174494897

IUPACpropan-2-yl azepine-1-carboxylate;hydrochloride
SMILESCC(C)OC(=O)N1C=CC=CC=C1.Cl
InChIInChI=1S/C10H13NO2.ClH/c1-9(2)13-10(12)11-7-5-3-4-6-8-11;/h3-9H,1-2H3;1H
InChIKeyUTPJSHRNMCJMPD-UHFFFAOYSA-N
MW215.68 g/mol
LogP2.85
Rot. Bonds1

About propan-2-yl azepine-1-carboxylate;hydrochloride

propan-2-yl azepine-1-carboxylate;hydrochloride (PubChem CID 174494897) has the molecular formula C10H14ClNO2 and a molecular weight of 215.68 g/mol. Its IUPAC name is propan-2-yl azepine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl azepine-1-carboxylate;hydrochloride
PubChem CID174494897
Molecular FormulaC10H14ClNO2
Molecular Weight215.68 g/mol
Exact Mass215.07
IUPAC Namepropan-2-yl azepine-1-carboxylate;hydrochloride
SMILESCC(C)OC(=O)N1C=CC=CC=C1.Cl
InChIInChI=1S/C10H13NO2.ClH/c1-9(2)13-10(12)11-7-5-3-4-6-8-11;/h3-9H,1-2H3;1H
InChIKeyUTPJSHRNMCJMPD-UHFFFAOYSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl azepine-1-carboxylate;hydrochloride?
The IUPAC name of propan-2-yl azepine-1-carboxylate;hydrochloride (CID 174494897) is propan-2-yl azepine-1-carboxylate;hydrochloride.
What is the SMILES notation for propan-2-yl azepine-1-carboxylate;hydrochloride?
The canonical SMILES for propan-2-yl azepine-1-carboxylate;hydrochloride is CC(C)OC(=O)N1C=CC=CC=C1.Cl.
What is the InChIKey of propan-2-yl azepine-1-carboxylate;hydrochloride?
The InChIKey is UTPJSHRNMCJMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.ClH/c1-9(2)13-10(12)11-7-5-3-4-6-8-11;/h3-9H,1-2H3;1H.
What are the key properties of propan-2-yl azepine-1-carboxylate;hydrochloride?
propan-2-yl azepine-1-carboxylate;hydrochloride has a molecular weight of 215.68 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl azepine-1-carboxylate;hydrochloride is sourced from PubChem (CID 174494897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).