methyl 9H-1,2-benzodiazepine-8-carboxylate;hydrochloride

C11H11ClN2O2 — CID 174453024

IUPACmethyl 9H-1,2-benzodiazepine-8-carboxylate;hydrochloride
SMILESCOC(=O)C1=CC=C2C=CC=NN=C2C1.Cl
InChIInChI=1S/C11H10N2O2.ClH/c1-15-11(14)9-5-4-8-3-2-6-12-13-10(8)7-9;/h2-6H,7H2,1H3;1H
InChIKeyLZPJVNYPQHWZQE-UHFFFAOYSA-N
MW238.67 g/mol
LogP1.83
Rot. Bonds1

About methyl 9H-1,2-benzodiazepine-8-carboxylate;hydrochloride

methyl 9H-1,2-benzodiazepine-8-carboxylate;hydrochloride (PubChem CID 174453024) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is methyl 9H-1,2-benzodiazepine-8-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 9H-1,2-benzodiazepine-8-carboxylate;hydrochloride
PubChem CID174453024
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Namemethyl 9H-1,2-benzodiazepine-8-carboxylate;hydrochloride
SMILESCOC(=O)C1=CC=C2C=CC=NN=C2C1.Cl
InChIInChI=1S/C11H10N2O2.ClH/c1-15-11(14)9-5-4-8-3-2-6-12-13-10(8)7-9;/h2-6H,7H2,1H3;1H
InChIKeyLZPJVNYPQHWZQE-UHFFFAOYSA-N
XLogP1.83
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 9H-1,2-benzodiazepine-8-carboxylate;hydrochloride?
The IUPAC name of methyl 9H-1,2-benzodiazepine-8-carboxylate;hydrochloride (CID 174453024) is methyl 9H-1,2-benzodiazepine-8-carboxylate;hydrochloride.
What is the SMILES notation for methyl 9H-1,2-benzodiazepine-8-carboxylate;hydrochloride?
The canonical SMILES for methyl 9H-1,2-benzodiazepine-8-carboxylate;hydrochloride is COC(=O)C1=CC=C2C=CC=NN=C2C1.Cl.
What is the InChIKey of methyl 9H-1,2-benzodiazepine-8-carboxylate;hydrochloride?
The InChIKey is LZPJVNYPQHWZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2.ClH/c1-15-11(14)9-5-4-8-3-2-6-12-13-10(8)7-9;/h2-6H,7H2,1H3;1H.
What are the key properties of methyl 9H-1,2-benzodiazepine-8-carboxylate;hydrochloride?
methyl 9H-1,2-benzodiazepine-8-carboxylate;hydrochloride has a molecular weight of 238.67 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9H-1,2-benzodiazepine-8-carboxylate;hydrochloride is sourced from PubChem (CID 174453024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).