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

C12H14N2O3 — CID 22661460

IUPAC2-(4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid
SMILESNC1Cc2ccccc2CN(CC(=O)O)C1=O
InChIInChI=1S/C12H14N2O3/c13-10-5-8-3-1-2-4-9(8)6-14(12(10)17)7-11(15)16/h1-4,10H,5-7,13H2,(H,15,16)
InChIKeyNNUBFICAIRTGLW-UHFFFAOYSA-N
MW234.25 g/mol
LogP-0.02
Rot. Bonds2

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

2-(4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid (PubChem CID 22661460) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-(4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid
PubChem CID22661460
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-(4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid
SMILESNC1Cc2ccccc2CN(CC(=O)O)C1=O
InChIInChI=1S/C12H14N2O3/c13-10-5-8-3-1-2-4-9(8)6-14(12(10)17)7-11(15)16/h1-4,10H,5-7,13H2,(H,15,16)
InChIKeyNNUBFICAIRTGLW-UHFFFAOYSA-N
XLogP-0.02
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid?
The IUPAC name of 2-(4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid (CID 22661460) is 2-(4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid.
What is the SMILES notation for 2-(4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid?
The canonical SMILES for 2-(4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid is NC1Cc2ccccc2CN(CC(=O)O)C1=O.
What is the InChIKey of 2-(4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid?
The InChIKey is NNUBFICAIRTGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c13-10-5-8-3-1-2-4-9(8)6-14(12(10)17)7-11(15)16/h1-4,10H,5-7,13H2,(H,15,16).
What are the key properties of 2-(4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid?
2-(4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid has a molecular weight of 234.25 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid is sourced from PubChem (CID 22661460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).