(E)-4-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid

C14H15NO3 — CID 55065477

IUPAC(E)-4-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1C(=O)CCCc2ccccc21
InChIInChI=1S/C14H15NO3/c16-13-8-3-6-11-5-1-2-7-12(11)15(13)10-4-9-14(17)18/h1-2,4-5,7,9H,3,6,8,10H2,(H,17,18)/b9-4+
InChIKeyLYTBHOTXMHULQF-RUDMXATFSA-N
MW245.28 g/mol
LogP2.00
Rot. Bonds3

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

(E)-4-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid (PubChem CID 55065477) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (E)-4-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid
PubChem CID55065477
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(E)-4-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1C(=O)CCCc2ccccc21
InChIInChI=1S/C14H15NO3/c16-13-8-3-6-11-5-1-2-7-12(11)15(13)10-4-9-14(17)18/h1-2,4-5,7,9H,3,6,8,10H2,(H,17,18)/b9-4+
InChIKeyLYTBHOTXMHULQF-RUDMXATFSA-N
XLogP2.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid
CID 76940760
5-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)pentanoic acid
CID 43342822
sodium 2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate
CID 143402050
N-methyl-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-phenylacetamide
CID 146122799
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-(1-phenylethyl)acetamide
CID 50758002
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 92742582
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-prop-2-enylacetamide
CID 100831100
1-(5-chloropentyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 43168521
5-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]oxolane-2-carboxylic acid
CID 62300466
1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 50758126
1-[(2S)-2-aminopropyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 103934798
4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid
CID 76940722

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid (CID 55065477) is (E)-4-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid is O=C(O)/C=C/CN1C(=O)CCCc2ccccc21.
What is the InChIKey of (E)-4-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid?
The InChIKey is LYTBHOTXMHULQF-RUDMXATFSA-N. The full InChI is InChI=1S/C14H15NO3/c16-13-8-3-6-11-5-1-2-7-12(11)15(13)10-4-9-14(17)18/h1-2,4-5,7,9H,3,6,8,10H2,(H,17,18)/b9-4+.
What are the key properties of (E)-4-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid?
(E)-4-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid is sourced from PubChem (CID 55065477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).