4-(azepan-1-yl)cyclohexa-1,3-diene-1-carbaldehyde

C13H19NO — CID 163652852

IUPAC4-(azepan-1-yl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=C(N2CCCCCC2)CC1
InChIInChI=1S/C13H19NO/c15-11-12-5-7-13(8-6-12)14-9-3-1-2-4-10-14/h5,7,11H,1-4,6,8-10H2
InChIKeyINRYFSWMOUBUMZ-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.67
Rot. Bonds2

About 4-(azepan-1-yl)cyclohexa-1,3-diene-1-carbaldehyde

4-(azepan-1-yl)cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 163652852) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 4-(azepan-1-yl)cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-(azepan-1-yl)cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID163652852
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name4-(azepan-1-yl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=C(N2CCCCCC2)CC1
InChIInChI=1S/C13H19NO/c15-11-12-5-7-13(8-6-12)14-9-3-1-2-4-10-14/h5,7,11H,1-4,6,8-10H2
InChIKeyINRYFSWMOUBUMZ-UHFFFAOYSA-N
XLogP2.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(azepan-1-yl)cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-(azepan-1-yl)cyclohexa-1,3-diene-1-carbaldehyde (CID 163652852) is 4-(azepan-1-yl)cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-(azepan-1-yl)cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-(azepan-1-yl)cyclohexa-1,3-diene-1-carbaldehyde is O=CC1=CC=C(N2CCCCCC2)CC1.
What is the InChIKey of 4-(azepan-1-yl)cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is INRYFSWMOUBUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c15-11-12-5-7-13(8-6-12)14-9-3-1-2-4-10-14/h5,7,11H,1-4,6,8-10H2.
What are the key properties of 4-(azepan-1-yl)cyclohexa-1,3-diene-1-carbaldehyde?
4-(azepan-1-yl)cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 205.30 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 163652852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).