1,4-di(propanoyl)-1,4-diazepane-6-carbaldehyde

C12H20N2O3 — CID 59110289

IUPAC1,4-di(propanoyl)-1,4-diazepane-6-carbaldehyde
SMILESCCC(=O)N1CCN(C(=O)CC)CC(C=O)C1
InChIInChI=1S/C12H20N2O3/c1-3-11(16)13-5-6-14(12(17)4-2)8-10(7-13)9-15/h9-10H,3-8H2,1-2H3
InChIKeyLOXGPGKHSVCNOB-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.29
Rot. Bonds3

About 1,4-di(propanoyl)-1,4-diazepane-6-carbaldehyde

1,4-di(propanoyl)-1,4-diazepane-6-carbaldehyde (PubChem CID 59110289) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1,4-di(propanoyl)-1,4-diazepane-6-carbaldehyde.

Molecular Properties

Compound Name1,4-di(propanoyl)-1,4-diazepane-6-carbaldehyde
PubChem CID59110289
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name1,4-di(propanoyl)-1,4-diazepane-6-carbaldehyde
SMILESCCC(=O)N1CCN(C(=O)CC)CC(C=O)C1
InChIInChI=1S/C12H20N2O3/c1-3-11(16)13-5-6-14(12(17)4-2)8-10(7-13)9-15/h9-10H,3-8H2,1-2H3
InChIKeyLOXGPGKHSVCNOB-UHFFFAOYSA-N
XLogP0.29
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.29
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 1,4-di(propanoyl)-1,4-diazepane-6-carbaldehyde?
The IUPAC name of 1,4-di(propanoyl)-1,4-diazepane-6-carbaldehyde (CID 59110289) is 1,4-di(propanoyl)-1,4-diazepane-6-carbaldehyde.
What is the SMILES notation for 1,4-di(propanoyl)-1,4-diazepane-6-carbaldehyde?
The canonical SMILES for 1,4-di(propanoyl)-1,4-diazepane-6-carbaldehyde is CCC(=O)N1CCN(C(=O)CC)CC(C=O)C1.
What is the InChIKey of 1,4-di(propanoyl)-1,4-diazepane-6-carbaldehyde?
The InChIKey is LOXGPGKHSVCNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-3-11(16)13-5-6-14(12(17)4-2)8-10(7-13)9-15/h9-10H,3-8H2,1-2H3.
What are the key properties of 1,4-di(propanoyl)-1,4-diazepane-6-carbaldehyde?
1,4-di(propanoyl)-1,4-diazepane-6-carbaldehyde has a molecular weight of 240.30 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(propanoyl)-1,4-diazepane-6-carbaldehyde is sourced from PubChem (CID 59110289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).