2-(3-oxo-1H-2-benzazepin-2-yl)acetic acid

C12H11NO3 — CID 142644117

IUPAC2-(3-oxo-1H-2-benzazepin-2-yl)acetic acid
SMILESO=C(O)CN1Cc2ccccc2C=CC1=O
InChIInChI=1S/C12H11NO3/c14-11-6-5-9-3-1-2-4-10(9)7-13(11)8-12(15)16/h1-6H,7-8H2,(H,15,16)
InChIKeyRMJAVJHKNORGLN-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.13
Rot. Bonds2

About 2-(3-oxo-1H-2-benzazepin-2-yl)acetic acid

2-(3-oxo-1H-2-benzazepin-2-yl)acetic acid (PubChem CID 142644117) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-(3-oxo-1H-2-benzazepin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3-oxo-1H-2-benzazepin-2-yl)acetic acid
PubChem CID142644117
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name2-(3-oxo-1H-2-benzazepin-2-yl)acetic acid
SMILESO=C(O)CN1Cc2ccccc2C=CC1=O
InChIInChI=1S/C12H11NO3/c14-11-6-5-9-3-1-2-4-10(9)7-13(11)8-12(15)16/h1-6H,7-8H2,(H,15,16)
InChIKeyRMJAVJHKNORGLN-UHFFFAOYSA-N
XLogP1.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1H-2-benzazepin-2-yl)acetic acid?
The IUPAC name of 2-(3-oxo-1H-2-benzazepin-2-yl)acetic acid (CID 142644117) is 2-(3-oxo-1H-2-benzazepin-2-yl)acetic acid.
What is the SMILES notation for 2-(3-oxo-1H-2-benzazepin-2-yl)acetic acid?
The canonical SMILES for 2-(3-oxo-1H-2-benzazepin-2-yl)acetic acid is O=C(O)CN1Cc2ccccc2C=CC1=O.
What is the InChIKey of 2-(3-oxo-1H-2-benzazepin-2-yl)acetic acid?
The InChIKey is RMJAVJHKNORGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c14-11-6-5-9-3-1-2-4-10(9)7-13(11)8-12(15)16/h1-6H,7-8H2,(H,15,16).
What are the key properties of 2-(3-oxo-1H-2-benzazepin-2-yl)acetic acid?
2-(3-oxo-1H-2-benzazepin-2-yl)acetic acid has a molecular weight of 217.22 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1H-2-benzazepin-2-yl)acetic acid is sourced from PubChem (CID 142644117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).