2,3,4,7-tetrahydro-1H-azepine-5-carbaldehyde

C7H11NO — CID 145058993

IUPAC2,3,4,7-tetrahydro-1H-azepine-5-carbaldehyde
SMILESO=CC1=CCNCCC1
InChIInChI=1S/C7H11NO/c9-6-7-2-1-4-8-5-3-7/h3,6,8H,1-2,4-5H2
InChIKeySVOOHJXZQFGKCI-UHFFFAOYSA-N
MW125.17 g/mol
LogP0.50
Rot. Bonds1

About 2,3,4,7-tetrahydro-1H-azepine-5-carbaldehyde

2,3,4,7-tetrahydro-1H-azepine-5-carbaldehyde (PubChem CID 145058993) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 2,3,4,7-tetrahydro-1H-azepine-5-carbaldehyde.

Molecular Properties

Compound Name2,3,4,7-tetrahydro-1H-azepine-5-carbaldehyde
PubChem CID145058993
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name2,3,4,7-tetrahydro-1H-azepine-5-carbaldehyde
SMILESO=CC1=CCNCCC1
InChIInChI=1S/C7H11NO/c9-6-7-2-1-4-8-5-3-7/h3,6,8H,1-2,4-5H2
InChIKeySVOOHJXZQFGKCI-UHFFFAOYSA-N
XLogP0.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.50
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

1,2,3,6-tetrahydropyridine-4-carbaldehyde
CID 21284372
4-[(1Z)-buta-1,3-dienyl]-1,2,3,6-tetrahydropyridine
CID 89245531
4-buta-1,3-dienyl-1,2,3,6-tetrahydropyridine
CID 20655803
acetic acid;cyclohexene-1-carbaldehyde
CID 175385909
5,6,7,8-tetrahydro-4H-thieno[3,4-c]azepine-1-carbaldehyde
CID 96628187
4-nitroso-1,2,3,6-tetrahydropyridine
CID 135254089
4-propan-2-yl-1,2,3,6-tetrahydropyridine
CID 23423759
1,2,3,6-tetrahydropyridine-4-carboxylic acid;hydrobromide
CID 12549674
4-methylidenecyclohexene-1-carbaldehyde
CID 130025302
ethene;1,2,3,6-tetrahydropyridine-4-carboxylic acid
CID 142140047
4-ethyl-1,2,3,6-tetrahydropyridine
CID 21473622
2-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,2-thiazolidine 1,1-dioxide
CID 114694807

Frequently Asked Questions

What is the IUPAC name of 2,3,4,7-tetrahydro-1H-azepine-5-carbaldehyde?
The IUPAC name of 2,3,4,7-tetrahydro-1H-azepine-5-carbaldehyde (CID 145058993) is 2,3,4,7-tetrahydro-1H-azepine-5-carbaldehyde.
What is the SMILES notation for 2,3,4,7-tetrahydro-1H-azepine-5-carbaldehyde?
The canonical SMILES for 2,3,4,7-tetrahydro-1H-azepine-5-carbaldehyde is O=CC1=CCNCCC1.
What is the InChIKey of 2,3,4,7-tetrahydro-1H-azepine-5-carbaldehyde?
The InChIKey is SVOOHJXZQFGKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c9-6-7-2-1-4-8-5-3-7/h3,6,8H,1-2,4-5H2.
What are the key properties of 2,3,4,7-tetrahydro-1H-azepine-5-carbaldehyde?
2,3,4,7-tetrahydro-1H-azepine-5-carbaldehyde has a molecular weight of 125.17 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,7-tetrahydro-1H-azepine-5-carbaldehyde is sourced from PubChem (CID 145058993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).