2-bromo-6,9-dichloro-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol

C10H10BrCl2NO2 — CID 58602710

IUPAC2-bromo-6,9-dichloro-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol
SMILESOc1c(O)c(Cl)c2c(c1Cl)CCCN(Br)C2
InChIInChI=1S/C10H10BrCl2NO2/c11-14-3-1-2-5-6(4-14)8(13)10(16)9(15)7(5)12/h15-16H,1-4H2
InChIKeyMCCMZSLQHYNFGA-UHFFFAOYSA-N
MW327.01 g/mol
LogP3.46
Rot. Bonds

About 2-bromo-6,9-dichloro-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol

2-bromo-6,9-dichloro-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol (PubChem CID 58602710) has the molecular formula C10H10BrCl2NO2 and a molecular weight of 327.01 g/mol. Its IUPAC name is 2-bromo-6,9-dichloro-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol.

Molecular Properties

Compound Name2-bromo-6,9-dichloro-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol
PubChem CID58602710
Molecular FormulaC10H10BrCl2NO2
Molecular Weight327.01 g/mol
Exact Mass324.93
IUPAC Name2-bromo-6,9-dichloro-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol
SMILESOc1c(O)c(Cl)c2c(c1Cl)CCCN(Br)C2
InChIInChI=1S/C10H10BrCl2NO2/c11-14-3-1-2-5-6(4-14)8(13)10(16)9(15)7(5)12/h15-16H,1-4H2
InChIKeyMCCMZSLQHYNFGA-UHFFFAOYSA-N
XLogP3.46
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.01
LogP ≤ 53.46
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-[2-(4-tert-butylphenyl)ethyl]-5,8-dichloro-3,4-dihydro-1H-isoquinoline-6,7-diol
CID 141119515
2-bromo-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol
CID 58602618
3-bromo-6,8-dichloro-1,2,4,5-tetrahydro-3-benzazepin-7-ol
CID 58602689
(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one
CID 42629727
(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]but-2-en-1-one
CID 59526487
2-bromo-6-chloro-3,4-dihydro-1H-isoquinolin-7-ol
CID 58602718
(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methanone
CID 146294783
(Z)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one
CID 68511800
[(3Z,5E)-2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl] 5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143741077
2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetic acid
CID 117425126
5,8-dichloro-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 11495205
1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-propyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one
CID 25159845

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6,9-dichloro-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol?
The IUPAC name of 2-bromo-6,9-dichloro-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol (CID 58602710) is 2-bromo-6,9-dichloro-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol.
What is the SMILES notation for 2-bromo-6,9-dichloro-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol?
The canonical SMILES for 2-bromo-6,9-dichloro-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol is Oc1c(O)c(Cl)c2c(c1Cl)CCCN(Br)C2.
What is the InChIKey of 2-bromo-6,9-dichloro-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol?
The InChIKey is MCCMZSLQHYNFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrCl2NO2/c11-14-3-1-2-5-6(4-14)8(13)10(16)9(15)7(5)12/h15-16H,1-4H2.
What are the key properties of 2-bromo-6,9-dichloro-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol?
2-bromo-6,9-dichloro-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol has a molecular weight of 327.01 g/mol, XLogP of 3.46, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6,9-dichloro-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol is sourced from PubChem (CID 58602710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).