2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-ol

C10H14N2O — CID 83816771

IUPAC2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-ol
SMILESCC1CCNc2cc(O)ccc2N1
InChIInChI=1S/C10H14N2O/c1-7-4-5-11-10-6-8(13)2-3-9(10)12-7/h2-3,6-7,11-13H,4-5H2,1H3
InChIKeyGRQBGAOOULVRSV-UHFFFAOYSA-N
MW178.24 g/mol
LogP2.01
Rot. Bonds

About 2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-ol

2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-ol (PubChem CID 83816771) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is 2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-ol.

Molecular Properties

Compound Name2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-ol
PubChem CID83816771
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-ol
SMILESCC1CCNc2cc(O)ccc2N1
InChIInChI=1S/C10H14N2O/c1-7-4-5-11-10-6-8(13)2-3-9(10)12-7/h2-3,6-7,11-13H,4-5H2,1H3
InChIKeyGRQBGAOOULVRSV-UHFFFAOYSA-N
XLogP2.01
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-ol?
The IUPAC name of 2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-ol (CID 83816771) is 2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-ol.
What is the SMILES notation for 2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-ol?
The canonical SMILES for 2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-ol is CC1CCNc2cc(O)ccc2N1.
What is the InChIKey of 2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-ol?
The InChIKey is GRQBGAOOULVRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-7-4-5-11-10-6-8(13)2-3-9(10)12-7/h2-3,6-7,11-13H,4-5H2,1H3.
What are the key properties of 2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-ol?
2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-ol has a molecular weight of 178.24 g/mol, XLogP of 2.01, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-ol is sourced from PubChem (CID 83816771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).