7-methoxy-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one;hydrochloride

C10H13ClN2O2 — CID 70677274

IUPAC7-methoxy-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one;hydrochloride
SMILESCOc1ccc2c(c1)CNCC(=O)N2.Cl
InChIInChI=1S/C10H12N2O2.ClH/c1-14-8-2-3-9-7(4-8)5-11-6-10(13)12-9;/h2-4,11H,5-6H2,1H3,(H,12,13);1H
InChIKeyUSAPUIRCTJGSFK-UHFFFAOYSA-N
MW228.68 g/mol
LogP1.16
Rot. Bonds1

About 7-methoxy-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one;hydrochloride

7-methoxy-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one;hydrochloride (PubChem CID 70677274) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is 7-methoxy-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one;hydrochloride.

Molecular Properties

Compound Name7-methoxy-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one;hydrochloride
PubChem CID70677274
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Name7-methoxy-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one;hydrochloride
SMILESCOc1ccc2c(c1)CNCC(=O)N2.Cl
InChIInChI=1S/C10H12N2O2.ClH/c1-14-8-2-3-9-7(4-8)5-11-6-10(13)12-9;/h2-4,11H,5-6H2,1H3,(H,12,13);1H
InChIKeyUSAPUIRCTJGSFK-UHFFFAOYSA-N
XLogP1.16
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one;hydrochloride?
The IUPAC name of 7-methoxy-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one;hydrochloride (CID 70677274) is 7-methoxy-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one;hydrochloride.
What is the SMILES notation for 7-methoxy-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one;hydrochloride?
The canonical SMILES for 7-methoxy-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one;hydrochloride is COc1ccc2c(c1)CNCC(=O)N2.Cl.
What is the InChIKey of 7-methoxy-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one;hydrochloride?
The InChIKey is USAPUIRCTJGSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2.ClH/c1-14-8-2-3-9-7(4-8)5-11-6-10(13)12-9;/h2-4,11H,5-6H2,1H3,(H,12,13);1H.
What are the key properties of 7-methoxy-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one;hydrochloride?
7-methoxy-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one;hydrochloride has a molecular weight of 228.68 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one;hydrochloride is sourced from PubChem (CID 70677274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).