8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid

C11H13NO3 — CID 18536400

IUPAC8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
SMILESO=C(O)N1CCCc2ccc(O)cc2C1
InChIInChI=1S/C11H13NO3/c13-10-4-3-8-2-1-5-12(11(14)15)7-9(8)6-10/h3-4,6,13H,1-2,5,7H2,(H,14,15)
InChIKeyXDYFZFUKGZJNFZ-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.82
Rot. Bonds

About 8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid

8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid (PubChem CID 18536400) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid.

Molecular Properties

Compound Name8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
PubChem CID18536400
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
SMILESO=C(O)N1CCCc2ccc(O)cc2C1
InChIInChI=1S/C11H13NO3/c13-10-4-3-8-2-1-5-12(11(14)15)7-9(8)6-10/h3-4,6,13H,1-2,5,7H2,(H,14,15)
InChIKeyXDYFZFUKGZJNFZ-UHFFFAOYSA-N
XLogP1.82
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-1-ylmethanone
CID 78945026
7-(iodomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 68876412
cyclopentyl-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 47180816
5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 54876383
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methylpiperidin-1-yl)methanone
CID 79159479
2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
CID 54876371
phenyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 61327924
2-amino-2-ethyl-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 79814902
(2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107724119
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone
CID 60968764
1-(8-amino-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 70564314
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-piperidin-2-yl]methanone
CID 93375324

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
The IUPAC name of 8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid (CID 18536400) is 8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid.
What is the SMILES notation for 8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
The canonical SMILES for 8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid is O=C(O)N1CCCc2ccc(O)cc2C1.
What is the InChIKey of 8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
The InChIKey is XDYFZFUKGZJNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c13-10-4-3-8-2-1-5-12(11(14)15)7-9(8)6-10/h3-4,6,13H,1-2,5,7H2,(H,14,15).
What are the key properties of 8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid has a molecular weight of 207.23 g/mol, XLogP of 1.82, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid is sourced from PubChem (CID 18536400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).