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

C15H19NO2 — CID 77074124

IUPAC2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid
SMILESCC(=CCN1CCCCc2ccccc21)C(=O)O
InChIInChI=1S/C15H19NO2/c1-12(15(17)18)9-11-16-10-5-4-7-13-6-2-3-8-14(13)16/h2-3,6,8-9H,4-5,7,10-11H2,1H3,(H,17,18)
InChIKeyBTJPOYDAZCHWJQ-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.86
Rot. Bonds3

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

2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid (PubChem CID 77074124) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid
PubChem CID77074124
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid
SMILESCC(=CCN1CCCCc2ccccc21)C(=O)O
InChIInChI=1S/C15H19NO2/c1-12(15(17)18)9-11-16-10-5-4-7-13-6-2-3-8-14(13)16/h2-3,6,8-9H,4-5,7,10-11H2,1H3,(H,17,18)
InChIKeyBTJPOYDAZCHWJQ-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
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 2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid?
The IUPAC name of 2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid (CID 77074124) is 2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid?
The canonical SMILES for 2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid is CC(=CCN1CCCCc2ccccc21)C(=O)O.
What is the InChIKey of 2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid?
The InChIKey is BTJPOYDAZCHWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-12(15(17)18)9-11-16-10-5-4-7-13-6-2-3-8-14(13)16/h2-3,6,8-9H,4-5,7,10-11H2,1H3,(H,17,18).
What are the key properties of 2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid?
2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid has a molecular weight of 245.32 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid is sourced from PubChem (CID 77074124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).