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

C10H13NO2 — CID 90841519

IUPAC2,3,4,5-tetrahydro-1H-1-benzazepine-7,8-diol
SMILESOc1cc2c(cc1O)NCCCC2
InChIInChI=1S/C10H13NO2/c12-9-5-7-3-1-2-4-11-8(7)6-10(9)13/h5-6,11-13H,1-4H2
InChIKeyGVYIETYVDWMKHD-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.85
Rot. Bonds

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

2,3,4,5-tetrahydro-1H-1-benzazepine-7,8-diol (PubChem CID 90841519) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1H-1-benzazepine-7,8-diol.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1H-1-benzazepine-7,8-diol
PubChem CID90841519
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2,3,4,5-tetrahydro-1H-1-benzazepine-7,8-diol
SMILESOc1cc2c(cc1O)NCCCC2
InChIInChI=1S/C10H13NO2/c12-9-5-7-3-1-2-4-11-8(7)6-10(9)13/h5-6,11-13H,1-4H2
InChIKeyGVYIETYVDWMKHD-UHFFFAOYSA-N
XLogP1.85
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.85
H-Bond Donors ≤ 53
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': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
CID 171080337
2,3-dihydro-1H-indene-5,6-diol
CID 13058959
2,3,4,5-tetrahydro-1H-1-benzazepin-8-amine
CID 18444221
methylphosphane;1,2,3,4-tetrahydroquinolin-6-ol
CID 143733267
5-hydroxy-2,3-dihydro-1H-indole-6-carboxylic acid
CID 84656779
8-methyl-2,3,4,5-tetrahydro-1H-1-benzazepine;molecular hydrogen
CID 143099737
2,3,4,5-tetrahydro-1H-1-benzazepine
CID 576503
1-(2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)propan-2-ol
CID 105457907
7-tert-butyl-8-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 82159104
7-methoxy-8-methylsulfinyl-2,3,4,5-tetrahydro-1H-1-benzazepine;oxalic acid
CID 67827099
8-tert-butyl-2,3,4,5-tetrahydro-1H-1-benzazepine;ethane
CID 176701513
1,3,5,6,7,8-hexahydroimidazo[4,5-g]quinolin-2-one
CID 67909917

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1H-1-benzazepine-7,8-diol?
The IUPAC name of 2,3,4,5-tetrahydro-1H-1-benzazepine-7,8-diol (CID 90841519) is 2,3,4,5-tetrahydro-1H-1-benzazepine-7,8-diol.
What is the SMILES notation for 2,3,4,5-tetrahydro-1H-1-benzazepine-7,8-diol?
The canonical SMILES for 2,3,4,5-tetrahydro-1H-1-benzazepine-7,8-diol is Oc1cc2c(cc1O)NCCCC2.
What is the InChIKey of 2,3,4,5-tetrahydro-1H-1-benzazepine-7,8-diol?
The InChIKey is GVYIETYVDWMKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c12-9-5-7-3-1-2-4-11-8(7)6-10(9)13/h5-6,11-13H,1-4H2.
What are the key properties of 2,3,4,5-tetrahydro-1H-1-benzazepine-7,8-diol?
2,3,4,5-tetrahydro-1H-1-benzazepine-7,8-diol has a molecular weight of 179.22 g/mol, XLogP of 1.85, 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-benzazepine-7,8-diol is sourced from PubChem (CID 90841519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).