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

C9H14Br2N2O — CID 122156708

IUPAC2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ol;dihydrobromide
SMILESBr.Br.Oc1ccc2c(c1)CNCCN2
InChIInChI=1S/C9H12N2O.2BrH/c12-8-1-2-9-7(5-8)6-10-3-4-11-9;;/h1-2,5,10-12H,3-4,6H2;2*1H
InChIKeyCKIBLPHPDLUVAR-UHFFFAOYSA-N
MW326.03 g/mol
LogP2.06
Rot. Bonds

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

2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ol;dihydrobromide (PubChem CID 122156708) has the molecular formula C9H14Br2N2O and a molecular weight of 326.03 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ol;dihydrobromide.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ol;dihydrobromide
PubChem CID122156708
Molecular FormulaC9H14Br2N2O
Molecular Weight326.03 g/mol
Exact Mass323.95
IUPAC Name2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ol;dihydrobromide
SMILESBr.Br.Oc1ccc2c(c1)CNCCN2
InChIInChI=1S/C9H12N2O.2BrH/c12-8-1-2-9-7(5-8)6-10-3-4-11-9;;/h1-2,5,10-12H,3-4,6H2;2*1H
InChIKeyCKIBLPHPDLUVAR-UHFFFAOYSA-N
XLogP2.06
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.03
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ylthiourea
CID 169358275
methylphosphane;1,2,3,4-tetrahydroquinolin-6-ol
CID 143733267
2,3-dihydro-1H-isoindol-5-ol;methanol;yttrium
CID 166486218
N-pyrimidin-2-yl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-amine
CID 140551743
oxalic acid;1,2,3,4-tetrahydroisoquinolin-6-ol
CID 18515811
4-fluoro-4-methyl-1,2,3,5-tetrahydro-1-benzazepin-7-ol
CID 84720475
2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ol;hydrochloride
CID 122164454
2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ol
CID 83826794
spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopropane]-6-ol
CID 105436202
2,3-dihydro-1H-benzimidazol-5-ol
CID 141046300
6-hydroxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 54367728
(4R)-4-amino-1,2,3,4-tetrahydroquinolin-6-ol
CID 118989908

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ol;dihydrobromide?
The IUPAC name of 2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ol;dihydrobromide (CID 122156708) is 2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ol;dihydrobromide.
What is the SMILES notation for 2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ol;dihydrobromide?
The canonical SMILES for 2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ol;dihydrobromide is Br.Br.Oc1ccc2c(c1)CNCCN2.
What is the InChIKey of 2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ol;dihydrobromide?
The InChIKey is CKIBLPHPDLUVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O.2BrH/c12-8-1-2-9-7(5-8)6-10-3-4-11-9;;/h1-2,5,10-12H,3-4,6H2;2*1H.
What are the key properties of 2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ol;dihydrobromide?
2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ol;dihydrobromide has a molecular weight of 326.03 g/mol, XLogP of 2.06, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ol;dihydrobromide is sourced from PubChem (CID 122156708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).