spiro[1-benzazepine-4,3'-cyclopentene]-3-carboxylic acid

C15H13NO2 — CID 91111325

IUPACspiro[1-benzazepine-4,3'-cyclopentene]-3-carboxylic acid
SMILESO=C(O)C1=CN=c2ccccc2=CC12C=CCC2
InChIInChI=1S/C15H13NO2/c17-14(18)12-10-16-13-6-2-1-5-11(13)9-15(12)7-3-4-8-15/h1-3,5-7,9-10H,4,8H2,(H,17,18)
InChIKeyLUMZCNRMBUQVMW-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.41
Rot. Bonds1

About spiro[1-benzazepine-4,3'-cyclopentene]-3-carboxylic acid

spiro[1-benzazepine-4,3'-cyclopentene]-3-carboxylic acid (PubChem CID 91111325) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is spiro[1-benzazepine-4,3'-cyclopentene]-3-carboxylic acid.

Molecular Properties

Compound Namespiro[1-benzazepine-4,3'-cyclopentene]-3-carboxylic acid
PubChem CID91111325
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Namespiro[1-benzazepine-4,3'-cyclopentene]-3-carboxylic acid
SMILESO=C(O)C1=CN=c2ccccc2=CC12C=CCC2
InChIInChI=1S/C15H13NO2/c17-14(18)12-10-16-13-6-2-1-5-11(13)9-15(12)7-3-4-8-15/h1-3,5-7,9-10H,4,8H2,(H,17,18)
InChIKeyLUMZCNRMBUQVMW-UHFFFAOYSA-N
XLogP1.41
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-fluoro-5a,9a-dihydro-1H-3-benzazepine-5-carboxylic acid
CID 91461318
Spiro[1-benzazepine-4,3'-cyclopentane]-1'-carboxylic acid
CID 68766728
7H-indole-3-carboxylic acid
CID 69927599
Cyclohepta[f]indole-3-carboxylic acid
CID 118865250
Cyclohepta[f]indole-3-carboxylic acid;hydrochloride
CID 118865263
4H-cyclopenta[b]pyridine-3-carboxylic acid;hydrochloride
CID 141286935
4H-cyclopenta[b]pyridine-3-carboxylic acid
CID 141286936
4H-cyclohepta[b]pyridine-3-carboxylic acid
CID 141366439
4H-cyclohepta[g]quinoline-3-carboxylic acid
CID 143321379
2-bromo-4-methyl-4H-cyclohepta[b]pyridine-3-carboxylic acid
CID 151403196
9H-1-benzazepine-8-carboxylic acid
CID 153715922
4H-cyclohepta[b]pyridine-3-carboxylic acid;hydrochloride
CID 158120626

Frequently Asked Questions

What is the IUPAC name of spiro[1-benzazepine-4,3'-cyclopentene]-3-carboxylic acid?
The IUPAC name of spiro[1-benzazepine-4,3'-cyclopentene]-3-carboxylic acid (CID 91111325) is spiro[1-benzazepine-4,3'-cyclopentene]-3-carboxylic acid.
What is the SMILES notation for spiro[1-benzazepine-4,3'-cyclopentene]-3-carboxylic acid?
The canonical SMILES for spiro[1-benzazepine-4,3'-cyclopentene]-3-carboxylic acid is O=C(O)C1=CN=c2ccccc2=CC12C=CCC2.
What is the InChIKey of spiro[1-benzazepine-4,3'-cyclopentene]-3-carboxylic acid?
The InChIKey is LUMZCNRMBUQVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2/c17-14(18)12-10-16-13-6-2-1-5-11(13)9-15(12)7-3-4-8-15/h1-3,5-7,9-10H,4,8H2,(H,17,18).
What are the key properties of spiro[1-benzazepine-4,3'-cyclopentene]-3-carboxylic acid?
spiro[1-benzazepine-4,3'-cyclopentene]-3-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1-benzazepine-4,3'-cyclopentene]-3-carboxylic acid is sourced from PubChem (CID 91111325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).