methyl 1H-azepine-3-carboxylate;hydrochloride

C8H10ClNO2 — CID 172815700

IUPACmethyl 1H-azepine-3-carboxylate;hydrochloride
SMILESCOC(=O)C1=CNC=CC=C1.Cl
InChIInChI=1S/C8H9NO2.ClH/c1-11-8(10)7-4-2-3-5-9-6-7;/h2-6,9H,1H3;1H
InChIKeySTWZAJJKLZFARB-UHFFFAOYSA-N
MW187.63 g/mol
LogP1.14
Rot. Bonds1

About methyl 1H-azepine-3-carboxylate;hydrochloride

methyl 1H-azepine-3-carboxylate;hydrochloride (PubChem CID 172815700) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is methyl 1H-azepine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1H-azepine-3-carboxylate;hydrochloride
PubChem CID172815700
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC Namemethyl 1H-azepine-3-carboxylate;hydrochloride
SMILESCOC(=O)C1=CNC=CC=C1.Cl
InChIInChI=1S/C8H9NO2.ClH/c1-11-8(10)7-4-2-3-5-9-6-7;/h2-6,9H,1H3;1H
InChIKeySTWZAJJKLZFARB-UHFFFAOYSA-N
XLogP1.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1H-azepine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 1H-azepine-3-carboxylate;hydrochloride (CID 172815700) is methyl 1H-azepine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1H-azepine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 1H-azepine-3-carboxylate;hydrochloride is COC(=O)C1=CNC=CC=C1.Cl.
What is the InChIKey of methyl 1H-azepine-3-carboxylate;hydrochloride?
The InChIKey is STWZAJJKLZFARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.ClH/c1-11-8(10)7-4-2-3-5-9-6-7;/h2-6,9H,1H3;1H.
What are the key properties of methyl 1H-azepine-3-carboxylate;hydrochloride?
methyl 1H-azepine-3-carboxylate;hydrochloride has a molecular weight of 187.63 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1H-azepine-3-carboxylate;hydrochloride is sourced from PubChem (CID 172815700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).