1H-azepine;3-phenylprop-2-enoic acid

C15H15NO2 — CID 174842198

IUPAC1H-azepine;3-phenylprop-2-enoic acid
SMILESC1=CC=CNC=C1.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C9H8O2.C6H7N/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-4-6-7-5-3-1/h1-7H,(H,10,11);1-7H
InChIKeyBMKRBSWTYLTGHC-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.96
Rot. Bonds2

About 1H-azepine;3-phenylprop-2-enoic acid

1H-azepine;3-phenylprop-2-enoic acid (PubChem CID 174842198) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1H-azepine;3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name1H-azepine;3-phenylprop-2-enoic acid
PubChem CID174842198
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name1H-azepine;3-phenylprop-2-enoic acid
SMILESC1=CC=CNC=C1.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C9H8O2.C6H7N/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-4-6-7-5-3-1/h1-7H,(H,10,11);1-7H
InChIKeyBMKRBSWTYLTGHC-UHFFFAOYSA-N
XLogP2.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1H-azepine;3-phenylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
1H-azepine;stilbene
CID 174433083
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
ethane;methanamine;(E)-3-phenylprop-2-enoic acid
CID 142207731
ethane-1,2-diamine;(E)-3-phenylprop-2-enoic acid
CID 141192681
ethanol;3-phenylprop-2-enoic acid
CID 158830805
diphenylmethanone;(E)-3-phenylprop-2-enoic acid
CID 70019468

Frequently Asked Questions

What is the IUPAC name of 1H-azepine;3-phenylprop-2-enoic acid?
The IUPAC name of 1H-azepine;3-phenylprop-2-enoic acid (CID 174842198) is 1H-azepine;3-phenylprop-2-enoic acid.
What is the SMILES notation for 1H-azepine;3-phenylprop-2-enoic acid?
The canonical SMILES for 1H-azepine;3-phenylprop-2-enoic acid is C1=CC=CNC=C1.O=C(O)C=Cc1ccccc1.
What is the InChIKey of 1H-azepine;3-phenylprop-2-enoic acid?
The InChIKey is BMKRBSWTYLTGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2.C6H7N/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-4-6-7-5-3-1/h1-7H,(H,10,11);1-7H.
What are the key properties of 1H-azepine;3-phenylprop-2-enoic acid?
1H-azepine;3-phenylprop-2-enoic acid has a molecular weight of 241.29 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;3-phenylprop-2-enoic acid is sourced from PubChem (CID 174842198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).