2-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]prop-2-enoic acid

C14H15NO3 — CID 104525086

IUPAC2-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1CCCc2ccccc2C1=O)C(=O)O
InChIInChI=1S/C14H15NO3/c1-10(14(17)18)9-15-8-4-6-11-5-2-3-7-12(11)13(15)16/h2-3,5,7H,1,4,6,8-9H2,(H,17,18)
InChIKeyPLYYMCORBTUFJK-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.72
Rot. Bonds3

About 2-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]prop-2-enoic acid

2-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]prop-2-enoic acid (PubChem CID 104525086) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]prop-2-enoic acid
PubChem CID104525086
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1CCCc2ccccc2C1=O)C(=O)O
InChIInChI=1S/C14H15NO3/c1-10(14(17)18)9-15-8-4-6-11-5-2-3-7-12(11)13(15)16/h2-3,5,7H,1,4,6,8-9H2,(H,17,18)
InChIKeyPLYYMCORBTUFJK-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
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

2-[2-(chloromethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 103065874
(Z)-3-methyl-4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)but-2-enoic acid
CID 113422755
2-[2-(propylaminomethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 103072998
2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422849
2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)-N-prop-2-ynylacetamide
CID 104526742
2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526087
2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526917
2-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dihydroisoquinolin-1-one
CID 104501276
2,2-dimethyl-3-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)propanehydrazide
CID 104526869
3-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]furan-2-carboxylic acid
CID 104525089
2-[(2R)-2-aminopropyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525202
2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525155

Frequently Asked Questions

What is the IUPAC name of 2-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]prop-2-enoic acid (CID 104525086) is 2-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]prop-2-enoic acid is C=C(CN1CCCc2ccccc2C1=O)C(=O)O.
What is the InChIKey of 2-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]prop-2-enoic acid?
The InChIKey is PLYYMCORBTUFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-10(14(17)18)9-15-8-4-6-11-5-2-3-7-12(11)13(15)16/h2-3,5,7H,1,4,6,8-9H2,(H,17,18).
What are the key properties of 2-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]prop-2-enoic acid?
2-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]prop-2-enoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 104525086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).