3-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enoic acid

C15H19NO2 — CID 77037208

IUPAC3-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCc2ccccc2CC1
InChIInChI=1S/C15H19NO2/c1-12(10-15(17)18)11-16-8-6-13-4-2-3-5-14(13)7-9-16/h2-5,10H,6-9,11H2,1H3,(H,17,18)
InChIKeyFDMXBUCTORURGY-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.12
Rot. Bonds3

About 3-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enoic acid

3-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enoic acid (PubChem CID 77037208) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enoic acid
PubChem CID77037208
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCc2ccccc2CC1
InChIInChI=1S/C15H19NO2/c1-12(10-15(17)18)11-16-8-6-13-4-2-3-5-14(13)7-9-16/h2-5,10H,6-9,11H2,1H3,(H,17,18)
InChIKeyFDMXBUCTORURGY-UHFFFAOYSA-N
XLogP2.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enoic acid (CID 77037208) is 3-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enoic acid is CC(=CC(=O)O)CN1CCc2ccccc2CC1.
What is the InChIKey of 3-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enoic acid?
The InChIKey is FDMXBUCTORURGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-12(10-15(17)18)11-16-8-6-13-4-2-3-5-14(13)7-9-16/h2-5,10H,6-9,11H2,1H3,(H,17,18).
What are the key properties of 3-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enoic acid?
3-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enoic acid has a molecular weight of 245.32 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enoic acid is sourced from PubChem (CID 77037208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).