2,3,4,5-tetrahydro-2-benzazepine-1,1-diol

C10H13NO2 — CID 151467018

IUPAC2,3,4,5-tetrahydro-2-benzazepine-1,1-diol
SMILESOC1(O)NCCCc2ccccc21
InChIInChI=1S/C10H13NO2/c12-10(13)9-6-2-1-4-8(9)5-3-7-11-10/h1-2,4,6,11-13H,3,5,7H2
InChIKeyPJRBYKQAESIKDG-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.32
Rot. Bonds

About 2,3,4,5-tetrahydro-2-benzazepine-1,1-diol

2,3,4,5-tetrahydro-2-benzazepine-1,1-diol (PubChem CID 151467018) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-2-benzazepine-1,1-diol.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-2-benzazepine-1,1-diol
PubChem CID151467018
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2,3,4,5-tetrahydro-2-benzazepine-1,1-diol
SMILESOC1(O)NCCCc2ccccc21
InChIInChI=1S/C10H13NO2/c12-10(13)9-6-2-1-4-8(9)5-3-7-11-10/h1-2,4,6,11-13H,3,5,7H2
InChIKeyPJRBYKQAESIKDG-UHFFFAOYSA-N
XLogP0.32
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 ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-ol
CID 10957368
(3R)-spiro[1,2-dihydroindene-3,2'-pyrrolidine]
CID 96851281
1,1-diphenyl-3,4-dihydro-2H-isoquinoline
CID 59396601
spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopentane]
CID 91557907
5-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 15751789
1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-ol
CID 11084449
1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-ol
CID 12914859
1-ethynyl-3,4-dihydro-2H-naphthalen-1-ol
CID 12840344
1,1-dimethyl-3,4-dihydro-2H-isoquinoline;hydrochloride
CID 67224173
(1R)-1-methyl-1-phenyl-3,4-dihydro-2H-isoquinoline;hydrochloride
CID 10220811
(4R)-spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]
CID 86311934
spiro[1,2-dihydroisoindole-3,5'-6,7,8,9-tetrahydrobenzo[7]annulene];hydrochloride
CID 45262581

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-2-benzazepine-1,1-diol?
The IUPAC name of 2,3,4,5-tetrahydro-2-benzazepine-1,1-diol (CID 151467018) is 2,3,4,5-tetrahydro-2-benzazepine-1,1-diol.
What is the SMILES notation for 2,3,4,5-tetrahydro-2-benzazepine-1,1-diol?
The canonical SMILES for 2,3,4,5-tetrahydro-2-benzazepine-1,1-diol is OC1(O)NCCCc2ccccc21.
What is the InChIKey of 2,3,4,5-tetrahydro-2-benzazepine-1,1-diol?
The InChIKey is PJRBYKQAESIKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c12-10(13)9-6-2-1-4-8(9)5-3-7-11-10/h1-2,4,6,11-13H,3,5,7H2.
What are the key properties of 2,3,4,5-tetrahydro-2-benzazepine-1,1-diol?
2,3,4,5-tetrahydro-2-benzazepine-1,1-diol has a molecular weight of 179.22 g/mol, XLogP of 0.32, 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-2-benzazepine-1,1-diol is sourced from PubChem (CID 151467018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).