4-[(4-ethynylcyclohexa-2,4-dien-1-yl)methyl]-1,4-oxazepane

C14H19NO — CID 138716067

IUPAC4-[(4-ethynylcyclohexa-2,4-dien-1-yl)methyl]-1,4-oxazepane
SMILESC#CC1=CCC(CN2CCCOCC2)C=C1
InChIInChI=1S/C14H19NO/c1-2-13-4-6-14(7-5-13)12-15-8-3-10-16-11-9-15/h1,4-6,14H,3,7-12H2
InChIKeyMPZJHJMDCJDVKF-UHFFFAOYSA-N
MW217.31 g/mol
LogP1.84
Rot. Bonds2

About 4-[(4-ethynylcyclohexa-2,4-dien-1-yl)methyl]-1,4-oxazepane

4-[(4-ethynylcyclohexa-2,4-dien-1-yl)methyl]-1,4-oxazepane (PubChem CID 138716067) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 4-[(4-ethynylcyclohexa-2,4-dien-1-yl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[(4-ethynylcyclohexa-2,4-dien-1-yl)methyl]-1,4-oxazepane
PubChem CID138716067
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name4-[(4-ethynylcyclohexa-2,4-dien-1-yl)methyl]-1,4-oxazepane
SMILESC#CC1=CCC(CN2CCCOCC2)C=C1
InChIInChI=1S/C14H19NO/c1-2-13-4-6-14(7-5-13)12-15-8-3-10-16-11-9-15/h1,4-6,14H,3,7-12H2
InChIKeyMPZJHJMDCJDVKF-UHFFFAOYSA-N
XLogP1.84
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethynylcyclohexa-2,4-dien-1-yl)methyl]-1,4-oxazepane?
The IUPAC name of 4-[(4-ethynylcyclohexa-2,4-dien-1-yl)methyl]-1,4-oxazepane (CID 138716067) is 4-[(4-ethynylcyclohexa-2,4-dien-1-yl)methyl]-1,4-oxazepane.
What is the SMILES notation for 4-[(4-ethynylcyclohexa-2,4-dien-1-yl)methyl]-1,4-oxazepane?
The canonical SMILES for 4-[(4-ethynylcyclohexa-2,4-dien-1-yl)methyl]-1,4-oxazepane is C#CC1=CCC(CN2CCCOCC2)C=C1.
What is the InChIKey of 4-[(4-ethynylcyclohexa-2,4-dien-1-yl)methyl]-1,4-oxazepane?
The InChIKey is MPZJHJMDCJDVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-2-13-4-6-14(7-5-13)12-15-8-3-10-16-11-9-15/h1,4-6,14H,3,7-12H2.
What are the key properties of 4-[(4-ethynylcyclohexa-2,4-dien-1-yl)methyl]-1,4-oxazepane?
4-[(4-ethynylcyclohexa-2,4-dien-1-yl)methyl]-1,4-oxazepane has a molecular weight of 217.31 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethynylcyclohexa-2,4-dien-1-yl)methyl]-1,4-oxazepane is sourced from PubChem (CID 138716067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).