2-(8-hydroxy-1,2-dimethyl-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl)acetic acid

C14H17NO4 — CID 67259148

IUPAC2-(8-hydroxy-1,2-dimethyl-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl)acetic acid
SMILESCC1c2cc(O)ccc2CC(CC(=O)O)C(=O)N1C
InChIInChI=1S/C14H17NO4/c1-8-12-7-11(16)4-3-9(12)5-10(6-13(17)18)14(19)15(8)2/h3-4,7-8,10,16H,5-6H2,1-2H3,(H,17,18)
InChIKeyFMOCWCOAUWBEPR-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.56
Rot. Bonds2

About 2-(8-hydroxy-1,2-dimethyl-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl)acetic acid

2-(8-hydroxy-1,2-dimethyl-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl)acetic acid (PubChem CID 67259148) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-(8-hydroxy-1,2-dimethyl-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(8-hydroxy-1,2-dimethyl-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl)acetic acid
PubChem CID67259148
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-(8-hydroxy-1,2-dimethyl-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl)acetic acid
SMILESCC1c2cc(O)ccc2CC(CC(=O)O)C(=O)N1C
InChIInChI=1S/C14H17NO4/c1-8-12-7-11(16)4-3-9(12)5-10(6-13(17)18)14(19)15(8)2/h3-4,7-8,10,16H,5-6H2,1-2H3,(H,17,18)
InChIKeyFMOCWCOAUWBEPR-UHFFFAOYSA-N
XLogP1.56
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(8-hydroxy-1,2-dimethyl-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl)acetic acid?
The IUPAC name of 2-(8-hydroxy-1,2-dimethyl-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl)acetic acid (CID 67259148) is 2-(8-hydroxy-1,2-dimethyl-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl)acetic acid.
What is the SMILES notation for 2-(8-hydroxy-1,2-dimethyl-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl)acetic acid?
The canonical SMILES for 2-(8-hydroxy-1,2-dimethyl-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl)acetic acid is CC1c2cc(O)ccc2CC(CC(=O)O)C(=O)N1C.
What is the InChIKey of 2-(8-hydroxy-1,2-dimethyl-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl)acetic acid?
The InChIKey is FMOCWCOAUWBEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-8-12-7-11(16)4-3-9(12)5-10(6-13(17)18)14(19)15(8)2/h3-4,7-8,10,16H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 2-(8-hydroxy-1,2-dimethyl-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl)acetic acid?
2-(8-hydroxy-1,2-dimethyl-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl)acetic acid has a molecular weight of 263.29 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-hydroxy-1,2-dimethyl-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl)acetic acid is sourced from PubChem (CID 67259148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).