2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbaldehyde

C11H13NO — CID 84655259

IUPAC2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbaldehyde
SMILESO=Cc1cccc2c1CCCCN2
InChIInChI=1S/C11H13NO/c13-8-9-4-3-6-11-10(9)5-1-2-7-12-11/h3-4,6,8,12H,1-2,5,7H2
InChIKeyYJWDQSOOVJIERR-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.25
Rot. Bonds1

About 2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbaldehyde

2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbaldehyde (PubChem CID 84655259) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbaldehyde.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbaldehyde
PubChem CID84655259
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbaldehyde
SMILESO=Cc1cccc2c1CCCCN2
InChIInChI=1S/C11H13NO/c13-8-9-4-3-6-11-10(9)5-1-2-7-12-11/h3-4,6,8,12H,1-2,5,7H2
InChIKeyYJWDQSOOVJIERR-UHFFFAOYSA-N
XLogP2.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.25
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

2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbonitrile
CID 84654427
2-(2,3,4,5-tetrahydro-1H-1-benzazepin-6-yl)propan-2-ol
CID 84673552
1,2,3,4-tetrahydroquinolin-5-ylmethanamine;dihydrochloride
CID 43810457
1,2,3,4,5,6-hexahydro-1,6-benzodiazocine
CID 2771763
CID 174031029
CID 174031029
5-nitro-1,2,3,4-tetrahydroquinoline;hydrochloride
CID 71432719
2,3,4,5-tetrahydro-1H-1-benzazepine
CID 576503
bicyclo[4.2.0]octa-1(6),2,4-triene-2-carbaldehyde
CID 10855492
N-cyclopentyl-N-methyl-1,2,3,4-tetrahydroquinoline-5-sulfonamide
CID 104773743
1,2,3,4,5,6-hexahydro-1-benzazonin-7-one
CID 121011436
2-methyl-4-(2,3,4,5-tetrahydro-1H-1-benzazepin-6-yl)butan-2-ol
CID 105493478
3,4-dimethyl-1-(1,2,3,4-tetrahydroquinolin-5-yl)pyrrolidine-2,5-dione
CID 103500228

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbaldehyde?
The IUPAC name of 2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbaldehyde (CID 84655259) is 2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbaldehyde.
What is the SMILES notation for 2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbaldehyde?
The canonical SMILES for 2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbaldehyde is O=Cc1cccc2c1CCCCN2.
What is the InChIKey of 2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbaldehyde?
The InChIKey is YJWDQSOOVJIERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c13-8-9-4-3-6-11-10(9)5-1-2-7-12-11/h3-4,6,8,12H,1-2,5,7H2.
What are the key properties of 2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbaldehyde?
2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbaldehyde has a molecular weight of 175.23 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1H-1-benzazepine-6-carbaldehyde is sourced from PubChem (CID 84655259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).