4,5-dihydro-3H-1-benzazepine-7,8-diol

C10H11NO2 — CID 87881763

IUPAC4,5-dihydro-3H-1-benzazepine-7,8-diol
SMILESOc1cc2c(cc1O)N=CCCC2
InChIInChI=1S/C10H11NO2/c12-9-5-7-3-1-2-4-11-8(7)6-10(9)13/h4-6,12-13H,1-3H2
InChIKeyDYJPCDLVFHWUCU-UHFFFAOYSA-N
MW177.20 g/mol
LogP2.14
Rot. Bonds

About 4,5-dihydro-3H-1-benzazepine-7,8-diol

4,5-dihydro-3H-1-benzazepine-7,8-diol (PubChem CID 87881763) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 4,5-dihydro-3H-1-benzazepine-7,8-diol.

Molecular Properties

Compound Name4,5-dihydro-3H-1-benzazepine-7,8-diol
PubChem CID87881763
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name4,5-dihydro-3H-1-benzazepine-7,8-diol
SMILESOc1cc2c(cc1O)N=CCCC2
InChIInChI=1S/C10H11NO2/c12-9-5-7-3-1-2-4-11-8(7)6-10(9)13/h4-6,12-13H,1-3H2
InChIKeyDYJPCDLVFHWUCU-UHFFFAOYSA-N
XLogP2.14
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 52.14
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'}

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Related Compounds

2,3-dihydro-1H-indene-5,6-diol
CID 13058959
3-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 58219551
6-chloro-8-methyl-4,5-dihydro-3H-1-benzazepin-9-ol
CID 142897885
3-(2-hydroxypropan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 84674417
2,3,4,5-tetrahydro-1H-1-benzazepine-7,8-diol
CID 90841519
6,7-dihydro-4H-pyrano[3,2-g]quinoline-2-carboxylic acid
CID 57035952
2-bromo-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol
CID 58602618
1,2,3,6,7,8,9,10-octahydrocyclohepta[e]inden-4-ol
CID 102314511
3-(4,5-dihydro-1H-imidazol-2-yl)-5,6,7,8-tetrahydronaphthalen-2-ol;hydrochloride
CID 135546480
6-(3-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydroquinoline
CID 90774694
6-(2-hydroxyethyl)-2,3-dihydro-1H-inden-5-ol
CID 117277759
(6R)-6-amino-5,6,7,8-tetrahydronaphthalene-2,3-diol;hydrobromide
CID 70067167

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-3H-1-benzazepine-7,8-diol?
The IUPAC name of 4,5-dihydro-3H-1-benzazepine-7,8-diol (CID 87881763) is 4,5-dihydro-3H-1-benzazepine-7,8-diol.
What is the SMILES notation for 4,5-dihydro-3H-1-benzazepine-7,8-diol?
The canonical SMILES for 4,5-dihydro-3H-1-benzazepine-7,8-diol is Oc1cc2c(cc1O)N=CCCC2.
What is the InChIKey of 4,5-dihydro-3H-1-benzazepine-7,8-diol?
The InChIKey is DYJPCDLVFHWUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c12-9-5-7-3-1-2-4-11-8(7)6-10(9)13/h4-6,12-13H,1-3H2.
What are the key properties of 4,5-dihydro-3H-1-benzazepine-7,8-diol?
4,5-dihydro-3H-1-benzazepine-7,8-diol has a molecular weight of 177.20 g/mol, XLogP of 2.14, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-3H-1-benzazepine-7,8-diol is sourced from PubChem (CID 87881763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).