5-(4-acetyl-1,4-diazepan-1-yl)furan-2-carbaldehyde

C12H16N2O3 — CID 55040006

IUPAC5-(4-acetyl-1,4-diazepan-1-yl)furan-2-carbaldehyde
SMILESCC(=O)N1CCCN(c2ccc(C=O)o2)CC1
InChIInChI=1S/C12H16N2O3/c1-10(16)13-5-2-6-14(8-7-13)12-4-3-11(9-15)17-12/h3-4,9H,2,5-8H2,1H3
InChIKeyIYNFUSWOYKCKFC-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.15
Rot. Bonds2

About 5-(4-acetyl-1,4-diazepan-1-yl)furan-2-carbaldehyde

5-(4-acetyl-1,4-diazepan-1-yl)furan-2-carbaldehyde (PubChem CID 55040006) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-(4-acetyl-1,4-diazepan-1-yl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(4-acetyl-1,4-diazepan-1-yl)furan-2-carbaldehyde
PubChem CID55040006
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name5-(4-acetyl-1,4-diazepan-1-yl)furan-2-carbaldehyde
SMILESCC(=O)N1CCCN(c2ccc(C=O)o2)CC1
InChIInChI=1S/C12H16N2O3/c1-10(16)13-5-2-6-14(8-7-13)12-4-3-11(9-15)17-12/h3-4,9H,2,5-8H2,1H3
InChIKeyIYNFUSWOYKCKFC-UHFFFAOYSA-N
XLogP1.15
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-acetyl-1,4-diazepan-1-yl)furan-2-carbaldehyde?
The IUPAC name of 5-(4-acetyl-1,4-diazepan-1-yl)furan-2-carbaldehyde (CID 55040006) is 5-(4-acetyl-1,4-diazepan-1-yl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(4-acetyl-1,4-diazepan-1-yl)furan-2-carbaldehyde?
The canonical SMILES for 5-(4-acetyl-1,4-diazepan-1-yl)furan-2-carbaldehyde is CC(=O)N1CCCN(c2ccc(C=O)o2)CC1.
What is the InChIKey of 5-(4-acetyl-1,4-diazepan-1-yl)furan-2-carbaldehyde?
The InChIKey is IYNFUSWOYKCKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-10(16)13-5-2-6-14(8-7-13)12-4-3-11(9-15)17-12/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 5-(4-acetyl-1,4-diazepan-1-yl)furan-2-carbaldehyde?
5-(4-acetyl-1,4-diazepan-1-yl)furan-2-carbaldehyde has a molecular weight of 236.27 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetyl-1,4-diazepan-1-yl)furan-2-carbaldehyde is sourced from PubChem (CID 55040006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).