2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazepin-1-yl)acetic acid

C12H16N2O3 — CID 54171647

IUPAC2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazepin-1-yl)acetic acid
SMILESNC1CCC2=C(C=CCC2)N(CC(=O)O)C1=O
InChIInChI=1S/C12H16N2O3/c13-9-6-5-8-3-1-2-4-10(8)14(12(9)17)7-11(15)16/h2,4,9H,1,3,5-7,13H2,(H,15,16)
InChIKeyOVLQNOZIKQIQHF-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.62
Rot. Bonds2

About 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazepin-1-yl)acetic acid

2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazepin-1-yl)acetic acid (PubChem CID 54171647) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazepin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazepin-1-yl)acetic acid
PubChem CID54171647
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazepin-1-yl)acetic acid
SMILESNC1CCC2=C(C=CCC2)N(CC(=O)O)C1=O
InChIInChI=1S/C12H16N2O3/c13-9-6-5-8-3-1-2-4-10(8)14(12(9)17)7-11(15)16/h2,4,9H,1,3,5-7,13H2,(H,15,16)
InChIKeyOVLQNOZIKQIQHF-UHFFFAOYSA-N
XLogP0.62
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazepin-1-yl)acetic acid?
The IUPAC name of 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazepin-1-yl)acetic acid (CID 54171647) is 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazepin-1-yl)acetic acid.
What is the SMILES notation for 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazepin-1-yl)acetic acid?
The canonical SMILES for 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazepin-1-yl)acetic acid is NC1CCC2=C(C=CCC2)N(CC(=O)O)C1=O.
What is the InChIKey of 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazepin-1-yl)acetic acid?
The InChIKey is OVLQNOZIKQIQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c13-9-6-5-8-3-1-2-4-10(8)14(12(9)17)7-11(15)16/h2,4,9H,1,3,5-7,13H2,(H,15,16).
What are the key properties of 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazepin-1-yl)acetic acid?
2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazepin-1-yl)acetic acid has a molecular weight of 236.27 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazepin-1-yl)acetic acid is sourced from PubChem (CID 54171647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).