2-bromo-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol

C10H12BrNO2 — CID 58602618

IUPAC2-bromo-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol
SMILESOc1cc2c(cc1O)CN(Br)CCC2
InChIInChI=1S/C10H12BrNO2/c11-12-3-1-2-7-4-9(13)10(14)5-8(7)6-12/h4-5,13-14H,1-3,6H2
InChIKeyDJOZEXDXTREPKO-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.16
Rot. Bonds

About 2-bromo-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol

2-bromo-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol (PubChem CID 58602618) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is 2-bromo-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol.

Molecular Properties

Compound Name2-bromo-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol
PubChem CID58602618
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Name2-bromo-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol
SMILESOc1cc2c(cc1O)CN(Br)CCC2
InChIInChI=1S/C10H12BrNO2/c11-12-3-1-2-7-4-9(13)10(14)5-8(7)6-12/h4-5,13-14H,1-3,6H2
InChIKeyDJOZEXDXTREPKO-UHFFFAOYSA-N
XLogP2.16
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-chloro-3,4-dihydro-1H-isoquinolin-7-ol
CID 58602718
2,3-dihydro-1H-indene-5,6-diol
CID 13058959
iodomethane;2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol
CID 23621205
6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 130474626
7-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 84703157
3-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 58219551
2-bromo-1,3-dihydroisoindol-5-ol
CID 58602666
6-bromo-1-methyl-3,4-dihydro-2H-quinolin-7-ol
CID 82622123
7,8-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
CID 11451579
2-bromo-6,9-dichloro-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol
CID 58602710
3-(2-hydroxypropan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 84674417
2-ethyl-1,3-dihydroisoindole-5,6-diol
CID 22365543

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol?
The IUPAC name of 2-bromo-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol (CID 58602618) is 2-bromo-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol.
What is the SMILES notation for 2-bromo-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol?
The canonical SMILES for 2-bromo-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol is Oc1cc2c(cc1O)CN(Br)CCC2.
What is the InChIKey of 2-bromo-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol?
The InChIKey is DJOZEXDXTREPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c11-12-3-1-2-7-4-9(13)10(14)5-8(7)6-12/h4-5,13-14H,1-3,6H2.
What are the key properties of 2-bromo-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol?
2-bromo-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol has a molecular weight of 258.11 g/mol, XLogP of 2.16, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol is sourced from PubChem (CID 58602618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).