2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carbaldehyde

C11H11NO2 — CID 23558916

IUPAC2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carbaldehyde
SMILESO=Cc1ccc2c(c1)NC(=O)CCC2
InChIInChI=1S/C11H11NO2/c13-7-8-4-5-9-2-1-3-11(14)12-10(9)6-8/h4-7H,1-3H2,(H,12,14)
InChIKeyIXSQHUARFUJJEY-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.77
Rot. Bonds1

About 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carbaldehyde

2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carbaldehyde (PubChem CID 23558916) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carbaldehyde.

Molecular Properties

Compound Name2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carbaldehyde
PubChem CID23558916
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carbaldehyde
SMILESO=Cc1ccc2c(c1)NC(=O)CCC2
InChIInChI=1S/C11H11NO2/c13-7-8-4-5-9-2-1-3-11(14)12-10(9)6-8/h4-7H,1-3H2,(H,12,14)
InChIKeyIXSQHUARFUJJEY-UHFFFAOYSA-N
XLogP1.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-(4-methylphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 57076404
8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 4093214
methane;1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 143703020
ethane;1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 91147283
bis(chromium(3+));2-oxo-1,3-dihydroindole-5-carbaldehyde;tris(oxygen(2-))
CID 158929871
1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-8-carbaldehyde
CID 84671403
5-oxo-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepine-2-carbaldehyde
CID 82410114
7-sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43165333
8-[2-(propan-2-ylamino)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 164924976
2-oxospiro[1H-indole-3,1'-cyclopropane]-6-carbaldehyde
CID 90105604
8-bromo-7-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 139310481
5,5-difluoro-7,8-dihydro-6H-naphthalene-2-carbaldehyde
CID 84720700

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carbaldehyde?
The IUPAC name of 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carbaldehyde (CID 23558916) is 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carbaldehyde.
What is the SMILES notation for 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carbaldehyde?
The canonical SMILES for 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carbaldehyde is O=Cc1ccc2c(c1)NC(=O)CCC2.
What is the InChIKey of 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carbaldehyde?
The InChIKey is IXSQHUARFUJJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c13-7-8-4-5-9-2-1-3-11(14)12-10(9)6-8/h4-7H,1-3H2,(H,12,14).
What are the key properties of 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carbaldehyde?
2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carbaldehyde has a molecular weight of 189.21 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carbaldehyde is sourced from PubChem (CID 23558916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).