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

C12H13NO3 — CID 70231632

IUPAC2-(3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid
SMILESO=C(O)CN1Cc2ccccc2CCC1=O
InChIInChI=1S/C12H13NO3/c14-11-6-5-9-3-1-2-4-10(9)7-13(11)8-12(15)16/h1-4H,5-8H2,(H,15,16)
InChIKeyBUDWPGSSYJHKJX-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.05
Rot. Bonds2

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

2-(3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid (PubChem CID 70231632) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-(3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid
PubChem CID70231632
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-(3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid
SMILESO=C(O)CN1Cc2ccccc2CCC1=O
InChIInChI=1S/C12H13NO3/c14-11-6-5-9-3-1-2-4-10(9)7-13(11)8-12(15)16/h1-4H,5-8H2,(H,15,16)
InChIKeyBUDWPGSSYJHKJX-UHFFFAOYSA-N
XLogP1.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid
CID 22661460
2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid
CID 54461030
2-(3-oxo-1H-2-benzazepin-2-yl)acetic acid
CID 142644117
2-[2-(2-methoxyethoxy)ethyl]-4,5-dihydro-1H-2-benzazepin-3-one
CID 162637387
2-(2-morpholin-4-ylethyl)-4,5-dihydro-1H-2-benzazepin-3-one
CID 162628333
2-(2-ethoxyethyl)-4,5-dihydro-1H-2-benzazepin-3-one
CID 162631433
N-methyl-3-oxo-4,5-dihydro-1H-2-benzazepine-2-carboxamide
CID 3050354
2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetic acid
CID 54483331
2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid
CID 119994270
2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)acetic acid
CID 70097452
2-[[4-(difluoromethoxy)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one
CID 162636334
2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one
CID 162631538

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid?
The IUPAC name of 2-(3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid (CID 70231632) is 2-(3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid.
What is the SMILES notation for 2-(3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid?
The canonical SMILES for 2-(3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid is O=C(O)CN1Cc2ccccc2CCC1=O.
What is the InChIKey of 2-(3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid?
The InChIKey is BUDWPGSSYJHKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-11-6-5-9-3-1-2-4-10(9)7-13(11)8-12(15)16/h1-4H,5-8H2,(H,15,16).
What are the key properties of 2-(3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid?
2-(3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid has a molecular weight of 219.24 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid is sourced from PubChem (CID 70231632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).