(2Z)-2-(azepan-2-ylidene)acetaldehyde

C8H13NO — CID 55298697

IUPAC(2Z)-2-(azepan-2-ylidene)acetaldehyde
SMILESO=C/C=C1/CCCCCN1
InChIInChI=1S/C8H13NO/c10-7-5-8-4-2-1-3-6-9-8/h5,7,9H,1-4,6H2/b8-5-
InChIKeyVSCQHNUPJBMBEP-YVMONPNESA-N
MW139.20 g/mol
LogP1.23
Rot. Bonds1

About (2Z)-2-(azepan-2-ylidene)acetaldehyde

(2Z)-2-(azepan-2-ylidene)acetaldehyde (PubChem CID 55298697) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (2Z)-2-(azepan-2-ylidene)acetaldehyde.

Molecular Properties

Compound Name(2Z)-2-(azepan-2-ylidene)acetaldehyde
PubChem CID55298697
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(2Z)-2-(azepan-2-ylidene)acetaldehyde
SMILESO=C/C=C1/CCCCCN1
InChIInChI=1S/C8H13NO/c10-7-5-8-4-2-1-3-6-9-8/h5,7,9H,1-4,6H2/b8-5-
InChIKeyVSCQHNUPJBMBEP-YVMONPNESA-N
XLogP1.23
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 ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(azepan-2-ylidene)acetaldehyde?
The IUPAC name of (2Z)-2-(azepan-2-ylidene)acetaldehyde (CID 55298697) is (2Z)-2-(azepan-2-ylidene)acetaldehyde.
What is the SMILES notation for (2Z)-2-(azepan-2-ylidene)acetaldehyde?
The canonical SMILES for (2Z)-2-(azepan-2-ylidene)acetaldehyde is O=C/C=C1/CCCCCN1.
What is the InChIKey of (2Z)-2-(azepan-2-ylidene)acetaldehyde?
The InChIKey is VSCQHNUPJBMBEP-YVMONPNESA-N. The full InChI is InChI=1S/C8H13NO/c10-7-5-8-4-2-1-3-6-9-8/h5,7,9H,1-4,6H2/b8-5-.
What are the key properties of (2Z)-2-(azepan-2-ylidene)acetaldehyde?
(2Z)-2-(azepan-2-ylidene)acetaldehyde has a molecular weight of 139.20 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(azepan-2-ylidene)acetaldehyde is sourced from PubChem (CID 55298697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).