1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol

C10H14N2O — CID 115015229

IUPAC1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol
SMILESCN1CCNCc2c(O)cccc21
InChIInChI=1S/C10H14N2O/c1-12-6-5-11-7-8-9(12)3-2-4-10(8)13/h2-4,11,13H,5-7H2,1H3
InChIKeyHDOYKIJCBQPIRS-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.93
Rot. Bonds

About 1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol

1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol (PubChem CID 115015229) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is 1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol.

Molecular Properties

Compound Name1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol
PubChem CID115015229
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol
SMILESCN1CCNCc2c(O)cccc21
InChIInChI=1S/C10H14N2O/c1-12-6-5-11-7-8-9(12)3-2-4-10(8)13/h2-4,11,13H,5-7H2,1H3
InChIKeyHDOYKIJCBQPIRS-UHFFFAOYSA-N
XLogP0.93
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol?
The IUPAC name of 1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol (CID 115015229) is 1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol.
What is the SMILES notation for 1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol?
The canonical SMILES for 1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol is CN1CCNCc2c(O)cccc21.
What is the InChIKey of 1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol?
The InChIKey is HDOYKIJCBQPIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-12-6-5-11-7-8-9(12)3-2-4-10(8)13/h2-4,11,13H,5-7H2,1H3.
What are the key properties of 1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol?
1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol has a molecular weight of 178.24 g/mol, XLogP of 0.93, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-6-ol is sourced from PubChem (CID 115015229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).