4-methylideneazepane-3-carbaldehyde

C8H13NO — CID 142183856

IUPAC4-methylideneazepane-3-carbaldehyde
SMILESC=C1CCCNCC1C=O
InChIInChI=1S/C8H13NO/c1-7-3-2-4-9-5-8(7)6-10/h6,8-9H,1-5H2
InChIKeyCTSWHRNJPADVLW-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.74
Rot. Bonds1

About 4-methylideneazepane-3-carbaldehyde

4-methylideneazepane-3-carbaldehyde (PubChem CID 142183856) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 4-methylideneazepane-3-carbaldehyde.

Molecular Properties

Compound Name4-methylideneazepane-3-carbaldehyde
PubChem CID142183856
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name4-methylideneazepane-3-carbaldehyde
SMILESC=C1CCCNCC1C=O
InChIInChI=1S/C8H13NO/c1-7-3-2-4-9-5-8(7)6-10/h6,8-9H,1-5H2
InChIKeyCTSWHRNJPADVLW-UHFFFAOYSA-N
XLogP0.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylideneazepane-3-carbaldehyde?
The IUPAC name of 4-methylideneazepane-3-carbaldehyde (CID 142183856) is 4-methylideneazepane-3-carbaldehyde.
What is the SMILES notation for 4-methylideneazepane-3-carbaldehyde?
The canonical SMILES for 4-methylideneazepane-3-carbaldehyde is C=C1CCCNCC1C=O.
What is the InChIKey of 4-methylideneazepane-3-carbaldehyde?
The InChIKey is CTSWHRNJPADVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-7-3-2-4-9-5-8(7)6-10/h6,8-9H,1-5H2.
What are the key properties of 4-methylideneazepane-3-carbaldehyde?
4-methylideneazepane-3-carbaldehyde has a molecular weight of 139.20 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylideneazepane-3-carbaldehyde is sourced from PubChem (CID 142183856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).