4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbaldehyde

C11H20N2O2 — CID 60697111

IUPAC4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbaldehyde
SMILESO=CN1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C11H20N2O2/c14-10-13-5-2-4-12(6-7-13)9-11-3-1-8-15-11/h10-11H,1-9H2
InChIKeyHDJZNHWVIRLZEQ-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.33
Rot. Bonds3

About 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbaldehyde

4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbaldehyde (PubChem CID 60697111) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbaldehyde.

Molecular Properties

Compound Name4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbaldehyde
PubChem CID60697111
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbaldehyde
SMILESO=CN1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C11H20N2O2/c14-10-13-5-2-4-12(6-7-13)9-11-3-1-8-15-11/h10-11H,1-9H2
InChIKeyHDJZNHWVIRLZEQ-UHFFFAOYSA-N
XLogP0.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbaldehyde?
The IUPAC name of 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbaldehyde (CID 60697111) is 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbaldehyde.
What is the SMILES notation for 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbaldehyde?
The canonical SMILES for 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbaldehyde is O=CN1CCCN(CC2CCCO2)CC1.
What is the InChIKey of 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbaldehyde?
The InChIKey is HDJZNHWVIRLZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c14-10-13-5-2-4-12(6-7-13)9-11-3-1-8-15-11/h10-11H,1-9H2.
What are the key properties of 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbaldehyde?
4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbaldehyde has a molecular weight of 212.29 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbaldehyde is sourced from PubChem (CID 60697111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).